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

C13H11ClN2O3S — CID 3394160

IUPACethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccccc2Cl)n1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-12(18)10-7-20-13(15-10)16-11(17)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyBKGWEMNJJYQOKK-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.23
Rot. Bonds4

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

ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 3394160) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID3394160
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Nameethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccccc2Cl)n1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-12(18)10-7-20-13(15-10)16-11(17)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyBKGWEMNJJYQOKK-UHFFFAOYSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate (CID 3394160) is ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2ccccc2Cl)n1.
What is the InChIKey of ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BKGWEMNJJYQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-2-19-12(18)10-7-20-13(15-10)16-11(17)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorobenzoyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3394160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).