2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid

C25H23FN2O3S — CID 135150696

IUPAC2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3ccc(-c4cnc(C5CCC5)s4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C25H23FN2O3S/c1-14-5-8-19(20(26)11-14)25(9-10-25)24(31)28-16-6-7-17(18(12-16)23(29)30)21-13-27-22(32-21)15-3-2-4-15/h5-8,11-13,15H,2-4,9-10H2,1H3,(H,28,31)(H,29,30)
InChIKeyUFCFKJIKEUMGFX-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.89
Rot. Bonds6

About 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid

2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150696) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150696
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Name2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3ccc(-c4cnc(C5CCC5)s4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C25H23FN2O3S/c1-14-5-8-19(20(26)11-14)25(9-10-25)24(31)28-16-6-7-17(18(12-16)23(29)30)21-13-27-22(32-21)15-3-2-4-15/h5-8,11-13,15H,2-4,9-10H2,1H3,(H,28,31)(H,29,30)
InChIKeyUFCFKJIKEUMGFX-UHFFFAOYSA-N
XLogP5.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid (CID 135150696) is 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid is Cc1ccc(C2(C(=O)Nc3ccc(-c4cnc(C5CCC5)s4)c(C(=O)O)c3)CC2)c(F)c1.
What is the InChIKey of 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is UFCFKJIKEUMGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-14-5-8-19(20(26)11-14)25(9-10-25)24(31)28-16-6-7-17(18(12-16)23(29)30)21-13-27-22(32-21)15-3-2-4-15/h5-8,11-13,15H,2-4,9-10H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 450.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutyl-1,3-thiazol-5-yl)-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).