ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate

C14H12BrNO4S — CID 75478831

IUPACethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c1-2-20-13(18)11-8-21-14(19)16(11)7-12(17)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyAAZZGKTVYVUHIH-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.73
Rot. Bonds5

About ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate

ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate (PubChem CID 75478831) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate
PubChem CID75478831
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Nameethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=O)n1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4S/c1-2-20-13(18)11-8-21-14(19)16(11)7-12(17)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyAAZZGKTVYVUHIH-UHFFFAOYSA-N
XLogP2.73
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate (CID 75478831) is ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(=O)n1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate?
The InChIKey is AAZZGKTVYVUHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-2-20-13(18)11-8-21-14(19)16(11)7-12(17)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate?
ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-2-oxo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75478831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).