ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate

C13H11ClN2O3S — CID 116697628

IUPACethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)Nc2cccc(Cl)c2)cs1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-13(18)12-16-10(7-20-12)11(17)15-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,15,17)
InChIKeyKOUGEJJTKLOQAQ-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.23
Rot. Bonds4

About ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697628) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116697628
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Nameethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)Nc2cccc(Cl)c2)cs1
InChIInChI=1S/C13H11ClN2O3S/c1-2-19-13(18)12-16-10(7-20-12)11(17)15-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,15,17)
InChIKeyKOUGEJJTKLOQAQ-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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Related Compounds

ethyl 4-[(3-fluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697629
ethyl 4-[(3,4-dichlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697597
ethyl 4-[(2,6-dimethylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697663
ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 16948832
ethyl 4-[(3,5-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697662
ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 66939162
ethyl 4-[(2-fluoro-6-methylphenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698307
ethyl 4-[(5-bromo-2-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697987
ethyl 4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697573
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697649
ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride
CID 120618634
ethyl 2-[[6-[(3-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate (CID 116697628) is ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)Nc2cccc(Cl)c2)cs1.
What is the InChIKey of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is KOUGEJJTKLOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-2-19-13(18)12-16-10(7-20-12)11(17)15-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-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 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).