ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate

C12H9BrClNO2S — CID 39732279

IUPACethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H9BrClNO2S/c1-2-17-11(16)10-9(15-12(13)18-10)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3
InChIKeyWZCJTQKTWNBMCU-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.40
Rot. Bonds3

About ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate

ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 39732279) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
PubChem CID39732279
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Nameethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H9BrClNO2S/c1-2-17-11(16)10-9(15-12(13)18-10)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3
InChIKeyWZCJTQKTWNBMCU-UHFFFAOYSA-N
XLogP4.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 131867355
ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 131954915
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 2-amino-4-(3,5-dichlorophenyl)-1,3-thiazole-5-carboxylate
CID 34173292
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
ethyl 2-methoxy-4-(4-propylphenyl)-1,3-thiazole-5-carboxylate
CID 131867605
ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
CID 67459217
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 70801639

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate (CID 39732279) is ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Br)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is WZCJTQKTWNBMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c1-2-17-11(16)10-9(15-12(13)18-10)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 346.63 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39732279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).