ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate

C13H10ClFN2O3S — CID 59663864

IUPACethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H10ClFN2O3S/c1-2-20-12(19)10-6-21-13(16-10)17-11(18)7-3-4-9(15)8(14)5-7/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeyZIKDKCJWJXDKBC-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.36
Rot. Bonds4

About ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 59663864) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID59663864
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC Nameethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H10ClFN2O3S/c1-2-20-12(19)10-6-21-13(16-10)17-11(18)7-3-4-9(15)8(14)5-7/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeyZIKDKCJWJXDKBC-UHFFFAOYSA-N
XLogP3.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate (CID 59663864) is ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZIKDKCJWJXDKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c1-2-20-12(19)10-6-21-13(16-10)17-11(18)7-3-4-9(15)8(14)5-7/h3-6H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 328.75 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59663864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).