ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate

C18H15ClN2O2S — CID 10808375

IUPACethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c1-2-23-17(22)16-15(12-6-4-3-5-7-12)21-18(24-16)20-14-10-8-13(19)9-11-14/h3-11H,2H2,1H3,(H,20,21)
InChIKeyBIZNNXHCRZFEHT-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.38
Rot. Bonds5

About ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 10808375) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID10808375
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Nameethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c1-2-23-17(22)16-15(12-6-4-3-5-7-12)21-18(24-16)20-14-10-8-13(19)9-11-14/h3-11H,2H2,1H3,(H,20,21)
InChIKeyBIZNNXHCRZFEHT-UHFFFAOYSA-N
XLogP5.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 10808375) is ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is BIZNNXHCRZFEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-2-23-17(22)16-15(12-6-4-3-5-7-12)21-18(24-16)20-14-10-8-13(19)9-11-14/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 358.85 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloroanilino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10808375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).