2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

C16H9ClFN3OS3 — CID 90601780

IUPAC2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4c(F)cccc4Cl)sc3c2s1
InChIInChI=1S/C16H9ClFN3OS3/c1-23-16-20-10-6-5-9-12(13(10)25-16)24-15(19-9)21-14(22)11-7(17)3-2-4-8(11)18/h2-6H,1H3,(H,19,21,22)
InChIKeyAPQRVTNAAQTOHG-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.67
Rot. Bonds3

About 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (PubChem CID 90601780) has the molecular formula C16H9ClFN3OS3 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
PubChem CID90601780
Molecular FormulaC16H9ClFN3OS3
Molecular Weight409.92 g/mol
Exact Mass408.96
IUPAC Name2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4c(F)cccc4Cl)sc3c2s1
InChIInChI=1S/C16H9ClFN3OS3/c1-23-16-20-10-6-5-9-12(13(10)25-16)24-15(19-9)21-14(22)11-7(17)3-2-4-8(11)18/h2-6H,1H3,(H,19,21,22)
InChIKeyAPQRVTNAAQTOHG-UHFFFAOYSA-N
XLogP5.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5159938
4-chloro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-3-(trifluoromethyl)benzamide
CID 90606264
5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601782
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
CID 90601822
3-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1,2-oxazole-5-carboxamide
CID 16879825
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-phenylacetamide
CID 5085616
1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)imidazole-2-carboxamide
CID 90601810
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1H-imidazole-2-carboxamide
CID 90606278
4-cyano-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 4651889
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide
CID 8718116

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (CID 90601780) is 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is CSc1nc2ccc3nc(NC(=O)c4c(F)cccc4Cl)sc3c2s1.
What is the InChIKey of 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The InChIKey is APQRVTNAAQTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3OS3/c1-23-16-20-10-6-5-9-12(13(10)25-16)24-15(19-9)21-14(22)11-7(17)3-2-4-8(11)18/h2-6H,1H3,(H,19,21,22).
What are the key properties of 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide has a molecular weight of 409.92 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is sourced from PubChem (CID 90601780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).