2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

C22H18FN3O4S — CID 87865036

IUPAC2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
SMILESCc1c(F)cccc1-c1ccc(C(=O)O)c(C(=O)NC2CC2)c1C(=O)Nc1nccs1
InChIInChI=1S/C22H18FN3O4S/c1-11-13(3-2-4-16(11)23)14-7-8-15(21(29)30)18(19(27)25-12-5-6-12)17(14)20(28)26-22-24-9-10-31-22/h2-4,7-10,12H,5-6H2,1H3,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeyDGWMWCWWOQBVJO-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.10
Rot. Bonds6

About 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid

2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (PubChem CID 87865036) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
PubChem CID87865036
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
SMILESCc1c(F)cccc1-c1ccc(C(=O)O)c(C(=O)NC2CC2)c1C(=O)Nc1nccs1
InChIInChI=1S/C22H18FN3O4S/c1-11-13(3-2-4-16(11)23)14-7-8-15(21(29)30)18(19(27)25-12-5-6-12)17(14)20(28)26-22-24-9-10-31-22/h2-4,7-10,12H,5-6H2,1H3,(H,25,27)(H,29,30)(H,24,26,28)
InChIKeyDGWMWCWWOQBVJO-UHFFFAOYSA-N
XLogP4.10
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid (CID 87865036) is 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is Cc1c(F)cccc1-c1ccc(C(=O)O)c(C(=O)NC2CC2)c1C(=O)Nc1nccs1.
What is the InChIKey of 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
The InChIKey is DGWMWCWWOQBVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-11-13(3-2-4-16(11)23)14-7-8-15(21(29)30)18(19(27)25-12-5-6-12)17(14)20(28)26-22-24-9-10-31-22/h2-4,7-10,12H,5-6H2,1H3,(H,25,27)(H,29,30)(H,24,26,28).
What are the key properties of 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid?
2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylcarbamoyl)-4-(3-fluoro-2-methylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 87865036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).