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

C13H12BrNO2S — CID 131867355

IUPACethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1-c1cccc(C)c1
InChIInChI=1S/C13H12BrNO2S/c1-3-17-12(16)11-10(15-13(14)18-11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKeyPHGWOBYBPBESNV-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.06
Rot. Bonds3

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

ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 131867355) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID131867355
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Nameethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1-c1cccc(C)c1
InChIInChI=1S/C13H12BrNO2S/c1-3-17-12(16)11-10(15-13(14)18-11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKeyPHGWOBYBPBESNV-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
ethyl 5-amino-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 83777894
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-amino-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
CID 90477363
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 2-(3-methylphenyl)-4,6-diphenylpyridine-3-carboxylate
CID 167433740
ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477372
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 131954915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate (CID 131867355) is ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Br)nc1-c1cccc(C)c1.
What is the InChIKey of ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PHGWOBYBPBESNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-3-17-12(16)11-10(15-13(14)18-11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 326.22 g/mol, XLogP of 4.06, 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-(3-methylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 131867355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).