4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid

C13H12N2O5S2 — CID 25188602

IUPAC4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2ncc(S(C)(=O)=O)s2)c1
InChIInChI=1S/C13H12N2O5S2/c1-7-3-4-8(12(17)18)9(5-7)11(16)15-13-14-6-10(21-13)22(2,19)20/h3-6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyDAENHJDGHIPLQT-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.81
Rot. Bonds4

About 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid

4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid (PubChem CID 25188602) has the molecular formula C13H12N2O5S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
PubChem CID25188602
Molecular FormulaC13H12N2O5S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Name4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2ncc(S(C)(=O)=O)s2)c1
InChIInChI=1S/C13H12N2O5S2/c1-7-3-4-8(12(17)18)9(5-7)11(16)15-13-14-6-10(21-13)22(2,19)20/h3-6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyDAENHJDGHIPLQT-UHFFFAOYSA-N
XLogP1.81
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate
CID 25188599
2-(methanesulfonamido)-5-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 51097784
2-fluoro-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 79770175
1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
CID 174545502
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2,2-dimethylpropanoate
CID 25185569
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 6941940
2-hydroxy-5-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 11587226
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 60800833
4-bromo-2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 47435879
2-acetamido-1,3-thiazole-5-sulfonic acid;hydrochloride
CID 174821930

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid (CID 25188602) is 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid is Cc1ccc(C(=O)O)c(C(=O)Nc2ncc(S(C)(=O)=O)s2)c1.
What is the InChIKey of 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The InChIKey is DAENHJDGHIPLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S2/c1-7-3-4-8(12(17)18)9(5-7)11(16)15-13-14-6-10(21-13)22(2,19)20/h3-6H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 25188602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).