2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid

C21H15N3O4S — CID 174473888

IUPAC2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid
SMILESCc1ccccc1C(=O)Nc1onc(-c2nccs2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C21H15N3O4S/c1-12-6-2-3-7-13(12)18(25)23-19-16(14-8-4-5-9-15(14)21(26)27)17(24-28-19)20-22-10-11-29-20/h2-11H,1H3,(H,23,25)(H,26,27)
InChIKeyGGSZJTJQLVNAKX-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.72
Rot. Bonds5

About 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid

2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid (PubChem CID 174473888) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid
PubChem CID174473888
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid
SMILESCc1ccccc1C(=O)Nc1onc(-c2nccs2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C21H15N3O4S/c1-12-6-2-3-7-13(12)18(25)23-19-16(14-8-4-5-9-15(14)21(26)27)17(24-28-19)20-22-10-11-29-20/h2-11H,1H3,(H,23,25)(H,26,27)
InChIKeyGGSZJTJQLVNAKX-UHFFFAOYSA-N
XLogP4.72
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid?
The IUPAC name of 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid (CID 174473888) is 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid?
The canonical SMILES for 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid is Cc1ccccc1C(=O)Nc1onc(-c2nccs2)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid?
The InChIKey is GGSZJTJQLVNAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-12-6-2-3-7-13(12)18(25)23-19-16(14-8-4-5-9-15(14)21(26)27)17(24-28-19)20-22-10-11-29-20/h2-11H,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid?
2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid has a molecular weight of 405.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylbenzoyl)amino]-3-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]benzoic acid is sourced from PubChem (CID 174473888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).