3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid

C23H20FN3O4S — CID 89295300

IUPAC3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid
SMILESC=C(C)CNC(=O)c1ccc(-c2cc(C(=O)O)cc(F)c2C)c(C(=O)Nc2nccs2)c1
InChIInChI=1S/C23H20FN3O4S/c1-12(2)11-26-20(28)14-4-5-16(17-9-15(22(30)31)10-19(24)13(17)3)18(8-14)21(29)27-23-25-6-7-32-23/h4-10H,1,11H2,2-3H3,(H,26,28)(H,30,31)(H,25,27,29)
InChIKeyXAKLOWNAXUBAIM-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.51
Rot. Bonds7

About 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid

3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid (PubChem CID 89295300) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid
PubChem CID89295300
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid
SMILESC=C(C)CNC(=O)c1ccc(-c2cc(C(=O)O)cc(F)c2C)c(C(=O)Nc2nccs2)c1
InChIInChI=1S/C23H20FN3O4S/c1-12(2)11-26-20(28)14-4-5-16(17-9-15(22(30)31)10-19(24)13(17)3)18(8-14)21(29)27-23-25-6-7-32-23/h4-10H,1,11H2,2-3H3,(H,26,28)(H,30,31)(H,25,27,29)
InChIKeyXAKLOWNAXUBAIM-UHFFFAOYSA-N
XLogP4.51
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid (CID 89295300) is 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid is C=C(C)CNC(=O)c1ccc(-c2cc(C(=O)O)cc(F)c2C)c(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid?
The InChIKey is XAKLOWNAXUBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-12(2)11-26-20(28)14-4-5-16(17-9-15(22(30)31)10-19(24)13(17)3)18(8-14)21(29)27-23-25-6-7-32-23/h4-10H,1,11H2,2-3H3,(H,26,28)(H,30,31)(H,25,27,29).
What are the key properties of 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid?
3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid has a molecular weight of 453.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[4-(2-methylprop-2-enylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 89295300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).