5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

C17H12ClN3O2S3 — CID 90601782

IUPAC5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nc2ccc3nc(SC)sc3c2s1
InChIInChI=1S/C17H12ClN3O2S3/c1-23-12-6-3-8(18)7-9(12)15(22)21-16-19-10-4-5-11-14(13(10)25-16)26-17(20-11)24-2/h3-7H,1-2H3,(H,19,21,22)
InChIKeyVNXDWQYDOAKQAI-UHFFFAOYSA-N
MW421.96 g/mol
LogP5.54
Rot. Bonds4

About 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (PubChem CID 90601782) has the molecular formula C17H12ClN3O2S3 and a molecular weight of 421.96 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
PubChem CID90601782
Molecular FormulaC17H12ClN3O2S3
Molecular Weight421.96 g/mol
Exact Mass420.98
IUPAC Name5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nc2ccc3nc(SC)sc3c2s1
InChIInChI=1S/C17H12ClN3O2S3/c1-23-12-6-3-8(18)7-9(12)15(22)21-16-19-10-4-5-11-14(13(10)25-16)26-17(20-11)24-2/h3-7H,1-2H3,(H,19,21,22)
InChIKeyVNXDWQYDOAKQAI-UHFFFAOYSA-N
XLogP5.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.96
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)pyrazole-4-carboxamide
CID 45497408
2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
CID 90601822
4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
CID 90601795
2-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5159938
2-(2-methoxy-5-methylphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)acetamide
CID 16912108
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide
CID 90601785
2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601780
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(5-amino-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide
CID 79516243
5-chloro-2-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2679160
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-chloro-2-methoxybenzamide
CID 39026069

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (CID 90601782) is 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is COc1ccc(Cl)cc1C(=O)Nc1nc2ccc3nc(SC)sc3c2s1.
What is the InChIKey of 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The InChIKey is VNXDWQYDOAKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S3/c1-23-12-6-3-8(18)7-9(12)15(22)21-16-19-10-4-5-11-14(13(10)25-16)26-17(20-11)24-2/h3-7H,1-2H3,(H,19,21,22).
What are the key properties of 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide has a molecular weight of 421.96 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is sourced from PubChem (CID 90601782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).