3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid

C16H17FN2O3S — CID 120551055

IUPAC3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid
SMILESCC(C)N(CCc1nccs1)C(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H17FN2O3S/c1-10(2)19(7-5-14-18-6-8-23-14)15(20)12-4-3-11(16(21)22)9-13(12)17/h3-4,6,8-10H,5,7H2,1-2H3,(H,21,22)
InChIKeyBFOSODSMHSWGND-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.07
Rot. Bonds6

About 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid

3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid (PubChem CID 120551055) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid
PubChem CID120551055
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid
SMILESCC(C)N(CCc1nccs1)C(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H17FN2O3S/c1-10(2)19(7-5-14-18-6-8-23-14)15(20)12-4-3-11(16(21)22)9-13(12)17/h3-4,6,8-10H,5,7H2,1-2H3,(H,21,22)
InChIKeyBFOSODSMHSWGND-UHFFFAOYSA-N
XLogP3.07
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid (CID 120551055) is 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid is CC(C)N(CCc1nccs1)C(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid?
The InChIKey is BFOSODSMHSWGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-10(2)19(7-5-14-18-6-8-23-14)15(20)12-4-3-11(16(21)22)9-13(12)17/h3-4,6,8-10H,5,7H2,1-2H3,(H,21,22).
What are the key properties of 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid?
3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 120551055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).