LD2

6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one

Created:	2011-09-27
Last modified:	2021-03-13

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1 entries where LD2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	17

2D diagram of LD2

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Chemical Component Summary
Name	6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one
Synonyms	6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenylethanimidoyl]-2H-1,4-benzooxazin-3(4H)-one
Systematic Name (OpenEye OEToolkits)	6-[(E)-C-(phenylmethyl)-N-(3-sulfanyl-1,2,4-triazol-4-yl)carbonimidoyl]-4H-1,4-benzoxazin-3-one
Formula	C₁₈ H₁₅ N₅ O₂ S
Molecular Weight	365.409
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1Nc4c(OC1)ccc(\C(=N\n2cnnc2S)Cc3ccccc3)c4
SMILES	CACTVS	3.370	Sc1nncn1N=C(Cc2ccccc2)c3ccc4OCC(=O)Nc4c3
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)CC(=Nn2cnnc2S)c3ccc4c(c3)NC(=O)CO4
Canonical SMILES	CACTVS	3.370	Sc1nncn1/N=C(Cc2ccccc2)/c3ccc4OCC(=O)Nc4c3
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C/C(=N\n2cnnc2S)/c3ccc4c(c3)NC(=O)CO4
InChI	InChI	1.03	InChI=1S/C18H15N5O2S/c24-17-10-25-16-7-6-13(9-15(16)20-17)14(8-12-4-2-1-3-5-12)22-23-11-19-21-18(23)26/h1-7,9,11H,8,10H2,(H,20,24)(H,21,26)/b22-14+
InChIKey	InChI	1.03	VWKIYKOULJUXRZ-HYARGMPZSA-N

Related Resource References

Resource Name	Reference
PubChem	137349686

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