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

C12H11FN2O4S2 — CID 79177671

IUPAC3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1csc(CNS(=O)(=O)c2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H11FN2O4S2/c1-7-6-20-11(15-7)5-14-21(18,19)10-3-2-8(12(16)17)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyYUQABNWVNXVHCN-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.77
Rot. Bonds5

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

3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 79177671) has the molecular formula C12H11FN2O4S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
PubChem CID79177671
Molecular FormulaC12H11FN2O4S2
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC Name3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1csc(CNS(=O)(=O)c2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H11FN2O4S2/c1-7-6-20-11(15-7)5-14-21(18,19)10-3-2-8(12(16)17)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17)
InChIKeyYUQABNWVNXVHCN-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

4-fluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044081
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 63185095
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
2,5-dichloro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 47137013
4-amino-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 61126624
4-[(5-chlorothiophen-2-yl)methylsulfamoyl]-3-fluorobenzoic acid
CID 79177921
2-hydroxy-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 61044195
5-amino-2-ethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 61126239
3-fluoro-4-(1H-pyrazol-5-ylmethylsulfamoyl)benzoic acid
CID 79187222
2-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 107089983
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid (CID 79177671) is 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid is Cc1csc(CNS(=O)(=O)c2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is YUQABNWVNXVHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S2/c1-7-6-20-11(15-7)5-14-21(18,19)10-3-2-8(12(16)17)4-9(10)13/h2-4,6,14H,5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid?
3-fluoro-4-[(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 3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 79177671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).