4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid

C14H16N2O4S2 — CID 166178742

IUPAC4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
SMILESCc1nc(CCNS(=O)(=O)Cc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C14H16N2O4S2/c1-10-16-13(8-21-10)6-7-15-22(19,20)9-11-2-4-12(5-3-11)14(17)18/h2-5,8,15H,6-7,9H2,1H3,(H,17,18)
InChIKeyGALRJROBTDAMFR-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.81
Rot. Bonds7

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

4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid (PubChem CID 166178742) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
PubChem CID166178742
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
SMILESCc1nc(CCNS(=O)(=O)Cc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C14H16N2O4S2/c1-10-16-13(8-21-10)6-7-15-22(19,20)9-11-2-4-12(5-3-11)14(17)18/h2-5,8,15H,6-7,9H2,1H3,(H,17,18)
InChIKeyGALRJROBTDAMFR-UHFFFAOYSA-N
XLogP1.81
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110717936
4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91941412
2-(methylamino)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanesulfonamide
CID 106049175
4-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethylsulfamoyl]benzoic acid
CID 110719686
1-(2-aminophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]methanesulfonamide
CID 106034147
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]-1-phenylmethanesulfonamide
CID 110397975
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoyl]phenyl]acetamide
CID 3243012

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid (CID 166178742) is 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid is Cc1nc(CCNS(=O)(=O)Cc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid?
The InChIKey is GALRJROBTDAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-10-16-13(8-21-10)6-7-15-22(19,20)9-11-2-4-12(5-3-11)14(17)18/h2-5,8,15H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid?
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid has a molecular weight of 340.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 166178742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).