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

C12H11FN2O4S2 — CID 61044081

IUPAC4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1csc(CNS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H11FN2O4S2/c1-7-6-20-11(15-7)5-14-21(18,19)10-4-8(12(16)17)2-3-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyDTBPFWGEYRIOOJ-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.77
Rot. Bonds5

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

4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 61044081) has the molecular formula C12H11FN2O4S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
PubChem CID61044081
Molecular FormulaC12H11FN2O4S2
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC Name4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1csc(CNS(=O)(=O)c2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H11FN2O4S2/c1-7-6-20-11(15-7)5-14-21(18,19)10-4-8(12(16)17)2-3-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyDTBPFWGEYRIOOJ-UHFFFAOYSA-N
XLogP1.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 79177671
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 63185095
2,5-dichloro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 47137013
4-fluoro-3-[2-(1,3-thiazol-2-yl)ethylsulfamoyl]benzoic acid
CID 63242172
2-hydroxy-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044195
2-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 107089983
4-amino-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 61126624
4-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 102748450
2-[4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]phenyl]acetic acid
CID 61043593
4-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 60744737
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid (CID 61044081) is 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid is Cc1csc(CNS(=O)(=O)c2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is DTBPFWGEYRIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S2/c1-7-6-20-11(15-7)5-14-21(18,19)10-4-8(12(16)17)2-3-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 330.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61044081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).