5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C19H13FN2O3S3 — CID 55604393

IUPAC5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4F)s3)sc2c1
InChIInChI=1S/C19H13FN2O3S3/c1-28(24,25)11-6-7-14-17(10-11)27-19(21-14)22-18(23)16-9-8-15(26-16)12-4-2-3-5-13(12)20/h2-10H,1H3,(H,21,22,23)
InChIKeyKHVIDZVTAQJBDB-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.82
Rot. Bonds4

About 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 55604393) has the molecular formula C19H13FN2O3S3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID55604393
Molecular FormulaC19H13FN2O3S3
Molecular Weight432.52 g/mol
Exact Mass432.01
IUPAC Name5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4F)s3)sc2c1
InChIInChI=1S/C19H13FN2O3S3/c1-28(24,25)11-6-7-14-17(10-11)27-19(21-14)22-18(23)16-9-8-15(26-16)12-4-2-3-5-13(12)20/h2-10H,1H3,(H,21,22,23)
InChIKeyKHVIDZVTAQJBDB-UHFFFAOYSA-N
XLogP4.82
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167809196
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 2971235
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 47086370
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
1-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24686356
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 155988764
(4-fluorophenyl) N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 57422910

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 55604393) is 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4F)s3)sc2c1.
What is the InChIKey of 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is KHVIDZVTAQJBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O3S3/c1-28(24,25)11-6-7-14-17(10-11)27-19(21-14)22-18(23)16-9-8-15(26-16)12-4-2-3-5-13(12)20/h2-10H,1H3,(H,21,22,23).
What are the key properties of 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 55604393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).