[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate

C18H14BrNO3S — CID 16539995

IUPAC[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
SMILESCOc1ccccc1-c1nc(COC(=O)c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H14BrNO3S/c1-22-16-5-3-2-4-15(16)17-20-14(11-24-17)10-23-18(21)12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3
InChIKeyISZMGGYEQOMMOX-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.94
Rot. Bonds5

About [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate (PubChem CID 16539995) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
PubChem CID16539995
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
SMILESCOc1ccccc1-c1nc(COC(=O)c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H14BrNO3S/c1-22-16-5-3-2-4-15(16)17-20-14(11-24-17)10-23-18(21)12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3
InChIKeyISZMGGYEQOMMOX-UHFFFAOYSA-N
XLogP4.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethoxybenzoate
CID 16523605
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloropyridine-4-carboxylate
CID 38230614
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate
CID 27751529
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523884
methyl 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 51173434
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-methylpyridine-3-carboxylate
CID 31604302
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-morpholin-4-ylpyridine-3-carboxylate
CID 16603556

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate?
The IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate (CID 16539995) is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate is COc1ccccc1-c1nc(COC(=O)c2ccc(Br)cc2)cs1.
What is the InChIKey of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate?
The InChIKey is ISZMGGYEQOMMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c1-22-16-5-3-2-4-15(16)17-20-14(11-24-17)10-23-18(21)12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate?
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate has a molecular weight of 404.29 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 16539995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).