4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid

C12H11FN2O4S2 — CID 79177691

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
SMILESCc1nc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)sc1C
InChIInChI=1S/C12H11FN2O4S2/c1-6-7(2)20-12(14-6)15-21(18,19)10-4-3-8(11(16)17)5-9(10)13/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyROHBYWNBCUUFMT-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.40
Rot. Bonds4

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid

4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 79177691) has the molecular formula C12H11FN2O4S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID79177691
Molecular FormulaC12H11FN2O4S2
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
SMILESCc1nc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)sc1C
InChIInChI=1S/C12H11FN2O4S2/c1-6-7(2)20-12(14-6)15-21(18,19)10-4-3-8(11(16)17)5-9(10)13/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyROHBYWNBCUUFMT-UHFFFAOYSA-N
XLogP2.40
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid (CID 79177691) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid is Cc1nc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is ROHBYWNBCUUFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S2/c1-6-7(2)20-12(14-6)15-21(18,19)10-4-3-8(11(16)17)5-9(10)13/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 330.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79177691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).