(3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C19H16N2O3S — CID 75413119

IUPAC(3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)Nc1cccc(OC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C19H16N2O3S/c1-12-17(25-18(20-12)14-7-4-3-5-8-14)19(23)24-16-10-6-9-15(11-16)21-13(2)22/h3-11H,1-2H3,(H,21,22)
InChIKeyLIXZOTMNDKKKQZ-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.30
Rot. Bonds4

About (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

(3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 75413119) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID75413119
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)Nc1cccc(OC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C19H16N2O3S/c1-12-17(25-18(20-12)14-7-4-3-5-8-14)19(23)24-16-10-6-9-15(11-16)21-13(2)22/h3-11H,1-2H3,(H,21,22)
InChIKeyLIXZOTMNDKKKQZ-UHFFFAOYSA-N
XLogP4.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 27669043
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916
N-(3-acetamidophenyl)-2,4-diphenyl-1,3-thiazole-5-carboxamide
CID 9074270
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959915
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959928
N-[3-[4-hydroxy-2-(2-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108668054
N-[(4-acetamidophenyl)methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 24628898
N-(3-acetamidophenyl)-2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329572
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
CID 51115527

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 75413119) is (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is CC(=O)Nc1cccc(OC(=O)c2sc(-c3ccccc3)nc2C)c1.
What is the InChIKey of (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is LIXZOTMNDKKKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-17(25-18(20-12)14-7-4-3-5-8-14)19(23)24-16-10-6-9-15(11-16)21-13(2)22/h3-11H,1-2H3,(H,21,22).
What are the key properties of (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
(3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75413119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).