methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate

C12H10BrNO2S — CID 53407511

IUPACmethyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)10-7-17-11(14-10)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
InChIKeyPVXRPIIADRQZNZ-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.28
Rot. Bonds3

About methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 53407511) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID53407511
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Namemethyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)10-7-17-11(14-10)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
InChIKeyPVXRPIIADRQZNZ-UHFFFAOYSA-N
XLogP3.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine
CID 61281443
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-[(4-bromophenyl)methyl]-1,3-thiazol-4-amine
CID 83107524
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-[(4-methoxyphenyl)methyl]-N-(2,4,4-trimethylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 84556750
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 59786224
1-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]-N-methylethanamine
CID 64543267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 53407511) is methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Cc2ccc(Br)cc2)n1.
What is the InChIKey of methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PVXRPIIADRQZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-16-12(15)10-7-17-11(14-10)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 312.19 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53407511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).