(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C21H15ClN2O3S — CID 7780439

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H15ClN2O3S/c1-13-18(19(24-27-13)16-9-5-6-10-17(16)22)21(25)26-11-15-12-28-20(23-15)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyHGDSTOZBGVXNCY-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.78
Rot. Bonds5

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7780439) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7780439
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H15ClN2O3S/c1-13-18(19(24-27-13)16-9-5-6-10-17(16)22)21(25)26-11-15-12-28-20(23-15)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyHGDSTOZBGVXNCY-UHFFFAOYSA-N
XLogP5.78
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 18165648
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511475
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550414
[2-(trifluoromethyl)phenyl]methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7780512
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704954
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
3-(2-chlorophenyl)-5-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-4-carboxamide
CID 90546480
(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23851285

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 7780439) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is HGDSTOZBGVXNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-13-18(19(24-27-13)16-9-5-6-10-17(16)22)21(25)26-11-15-12-28-20(23-15)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 410.88 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7780439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).