ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate

C13H10Cl2N2O3S — CID 138377042

IUPACethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nsc(Cl)c2Cl)c1
InChIInChI=1S/C13H10Cl2N2O3S/c1-2-20-13(19)7-4-3-5-8(6-7)16-12(18)10-9(14)11(15)21-17-10/h3-6H,2H2,1H3,(H,16,18)
InChIKeyQURWLSWQZKPDHD-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.88
Rot. Bonds4

About ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate

ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate (PubChem CID 138377042) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate
PubChem CID138377042
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Nameethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2nsc(Cl)c2Cl)c1
InChIInChI=1S/C13H10Cl2N2O3S/c1-2-20-13(19)7-4-3-5-8(6-7)16-12(18)10-9(14)11(15)21-17-10/h3-6H,2H2,1H3,(H,16,18)
InChIKeyQURWLSWQZKPDHD-UHFFFAOYSA-N
XLogP3.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate (CID 138377042) is ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2nsc(Cl)c2Cl)c1.
What is the InChIKey of ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate?
The InChIKey is QURWLSWQZKPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-2-20-13(19)7-4-3-5-8(6-7)16-12(18)10-9(14)11(15)21-17-10/h3-6H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate?
ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate has a molecular weight of 345.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 138377042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).