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

C12H10BrNO2S — CID 80574021

IUPACmethyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(Br)c(C)c2)s1
InChIInChI=1S/C12H10BrNO2S/c1-7-5-8(3-4-9(7)13)11-14-6-10(17-11)12(15)16-2/h3-6H,1-2H3
InChIKeyZAEYBKAEJOCNKW-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.67
Rot. Bonds2

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

methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 80574021) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID80574021
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Namemethyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(Br)c(C)c2)s1
InChIInChI=1S/C12H10BrNO2S/c1-7-5-8(3-4-9(7)13)11-14-6-10(17-11)12(15)16-2/h3-6H,1-2H3
InChIKeyZAEYBKAEJOCNKW-UHFFFAOYSA-N
XLogP3.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate (CID 80574021) is methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2ccc(Br)c(C)c2)s1.
What is the InChIKey of methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZAEYBKAEJOCNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-7-5-8(3-4-9(7)13)11-14-6-10(17-11)12(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 312.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80574021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).