DZJ
3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
Created: | 2017-11-17 |
Last modified: | 2020-02-14 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 34 |
Chiral Atom Count | 0 |
Bond Count | 37 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one |
Systematic Name (OpenEye OEToolkits) | 8-chloranyl-2-oxidanyl-3-(phenylmethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one |
Formula | C17 H11 Cl N2 O2 S |
Molecular Weight | 342.799 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl |
SMILES | CACTVS | 3.385 | OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O |
Canonical SMILES | CACTVS | 3.385 | OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O |
InChI | InChI | 1.03 | InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2 |
InChIKey | InChI | 1.03 | LTTZBQUWRGBLKU-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 137349217 |
ChEMBL | CHEMBL4207669 |