2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid

C21H19FN2O6S4 — CID 69200967

IUPAC2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2ccc(C3(C)NC(C(=O)O)=CS3)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIInChI=1S/C21H19FN2O6S4/c1-11-14-9-13(22)5-7-17(14)32-20(11)34(29,30)24-15-6-4-12(8-18(15)33(3,27)28)21(2)23-16(10-31-21)19(25)26/h4-10,23-24H,1-3H3,(H,25,26)
InChIKeyWSPMMZQGKXDXIY-UHFFFAOYSA-N
MW542.66 g/mol
LogP3.99
Rot. Bonds6

About 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid

2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid (PubChem CID 69200967) has the molecular formula C21H19FN2O6S4 and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
PubChem CID69200967
Molecular FormulaC21H19FN2O6S4
Molecular Weight542.66 g/mol
Exact Mass542.01
IUPAC Name2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2ccc(C3(C)NC(C(=O)O)=CS3)cc2S(C)(=O)=O)sc2ccc(F)cc12
InChIInChI=1S/C21H19FN2O6S4/c1-11-14-9-13(22)5-7-17(14)32-20(11)34(29,30)24-15-6-4-12(8-18(15)33(3,27)28)21(2)23-16(10-31-21)19(25)26/h4-10,23-24H,1-3H3,(H,25,26)
InChIKeyWSPMMZQGKXDXIY-UHFFFAOYSA-N
XLogP3.99
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid (CID 69200967) is 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid is Cc1c(S(=O)(=O)Nc2ccc(C3(C)NC(C(=O)O)=CS3)cc2S(C)(=O)=O)sc2ccc(F)cc12.
What is the InChIKey of 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
The InChIKey is WSPMMZQGKXDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S4/c1-11-14-9-13(22)5-7-17(14)32-20(11)34(29,30)24-15-6-4-12(8-18(15)33(3,27)28)21(2)23-16(10-31-21)19(25)26/h4-10,23-24H,1-3H3,(H,25,26).
What are the key properties of 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid has a molecular weight of 542.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 69200967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).