3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid

C13H14N2O4S2 — CID 63280975

IUPAC3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid
SMILESCc1ncsc1CNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N2O4S2/c1-9-12(20-8-14-9)6-15-21(18,19)7-10-3-2-4-11(5-10)13(16)17/h2-5,8,15H,6-7H2,1H3,(H,16,17)
InChIKeyHQGGYYHCOJDHNM-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.77
Rot. Bonds6

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

3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid (PubChem CID 63280975) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid
PubChem CID63280975
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid
SMILESCc1ncsc1CNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N2O4S2/c1-9-12(20-8-14-9)6-15-21(18,19)7-10-3-2-4-11(5-10)13(16)17/h2-5,8,15H,6-7H2,1H3,(H,16,17)
InChIKeyHQGGYYHCOJDHNM-UHFFFAOYSA-N
XLogP1.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methyl-3-pyridinyl)sulfamoylmethyl]benzoic acid
CID 79042788
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]propanoic acid
CID 63280700
3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106894941
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106384516
5-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]furan-2-carboxylic acid
CID 63280526
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
4-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 55248975
5-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]furan-2-carboxylic acid
CID 63280665
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 82800798

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid (CID 63280975) is 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid is Cc1ncsc1CNS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid?
The InChIKey is HQGGYYHCOJDHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-9-12(20-8-14-9)6-15-21(18,19)7-10-3-2-4-11(5-10)13(16)17/h2-5,8,15H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid?
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid has a molecular weight of 326.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 63280975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).