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

C12H9BrClNO2S — CID 113306372

IUPACmethyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc(Cl)ccc2Br)sc1C
InChIInChI=1S/C12H9BrClNO2S/c1-6-10(12(16)17-2)15-11(18-6)8-5-7(14)3-4-9(8)13/h3-5H,1-2H3
InChIKeyDEMQFRKXLYXQMD-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.32
Rot. Bonds2

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

methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 113306372) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID113306372
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Namemethyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc(Cl)ccc2Br)sc1C
InChIInChI=1S/C12H9BrClNO2S/c1-6-10(12(16)17-2)15-11(18-6)8-5-7(14)3-4-9(8)13/h3-5H,1-2H3
InChIKeyDEMQFRKXLYXQMD-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306376
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025
methyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306502
methyl 2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422946
methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306371
methyl 2-(5-bromoquinolin-8-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115959773
methyl 2-(3-chloro-2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306543
methyl 2-(5-chlorothiophen-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422274
methyl 2-(5-chloro-3-pyridinyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 122476562
methyl 2-(2,3-dimethylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422349
methyl 5-methyl-2-(4-methylthiophen-3-yl)-1,3-thiazole-4-carboxylate
CID 115422841
methyl 2-(2,4-dichloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306591

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate (CID 113306372) is methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2cc(Cl)ccc2Br)sc1C.
What is the InChIKey of methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is DEMQFRKXLYXQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c1-6-10(12(16)17-2)15-11(18-6)8-5-7(14)3-4-9(8)13/h3-5H,1-2H3.
What are the key properties of methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 346.63 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).