3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid

C12H12N2O4S2 — CID 104538249

IUPAC3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid
SMILESCc1ncc(S(=O)(=O)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C12H12N2O4S2/c1-8-13-7-11(19-8)20(17,18)14-6-9-3-2-4-10(5-9)12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyCNRPZXFGTBADIY-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.63
Rot. Bonds5

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

3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid (PubChem CID 104538249) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid
PubChem CID104538249
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid
SMILESCc1ncc(S(=O)(=O)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C12H12N2O4S2/c1-8-13-7-11(19-8)20(17,18)14-6-9-3-2-4-10(5-9)12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)
InChIKeyCNRPZXFGTBADIY-UHFFFAOYSA-N
XLogP1.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 103798260
3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 61454207
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
3-[(thieno[3,2-b]pyridin-6-ylsulfonylamino)methyl]benzoic acid
CID 166210715
3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]propanoic acid
CID 103862594
3-[[(4,5-dimethylthiophen-2-yl)sulfonylamino]methyl]benzamide
CID 75441825
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104932565
3-[[(2-amino-5-chloro-3-pyridinyl)sulfonylamino]methyl]benzoic acid
CID 166210716
N-[[2-(aminomethyl)phenyl]methyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103951424
2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-5-sulfonamide
CID 107230342
N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 91811051
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid (CID 104538249) is 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid is Cc1ncc(S(=O)(=O)NCc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid?
The InChIKey is CNRPZXFGTBADIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-8-13-7-11(19-8)20(17,18)14-6-9-3-2-4-10(5-9)12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16).
What are the key properties of 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid?
3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 104538249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).