5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid

C12H11FN2O4S2 — CID 67549408

IUPAC5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(Nc2cc(S(C)(=O)=O)ccc2F)s1
InChIInChI=1S/C12H11FN2O4S2/c1-6-14-10(12(16)17)11(20-6)15-9-5-7(21(2,18)19)3-4-8(9)13/h3-5,15H,1-2H3,(H,16,17)
InChIKeyODUIDUVLCLGWBM-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.44
Rot. Bonds4

About 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid

5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 67549408) has the molecular formula C12H11FN2O4S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID67549408
Molecular FormulaC12H11FN2O4S2
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC Name5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(Nc2cc(S(C)(=O)=O)ccc2F)s1
InChIInChI=1S/C12H11FN2O4S2/c1-6-14-10(12(16)17)11(20-6)15-9-5-7(21(2,18)19)3-4-8(9)13/h3-5,15H,1-2H3,(H,16,17)
InChIKeyODUIDUVLCLGWBM-UHFFFAOYSA-N
XLogP2.44
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid (CID 67549408) is 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid is Cc1nc(C(=O)O)c(Nc2cc(S(C)(=O)=O)ccc2F)s1.
What is the InChIKey of 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ODUIDUVLCLGWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S2/c1-6-14-10(12(16)17)11(20-6)15-9-5-7(21(2,18)19)3-4-8(9)13/h3-5,15H,1-2H3,(H,16,17).
What are the key properties of 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid?
5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methylsulfonylanilino)-2-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67549408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).