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

C18H14BrNO2S — CID 7866284

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3ccccc3Br)cs2)cc1
InChIInChI=1S/C18H14BrNO2S/c1-12-6-8-13(9-7-12)17-20-14(11-23-17)10-22-18(21)15-4-2-3-5-16(15)19/h2-9,11H,10H2,1H3
InChIKeyPYBWPXGYNSMEEW-UHFFFAOYSA-N
MW388.29 g/mol
LogP5.24
Rot. Bonds4

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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate (PubChem CID 7866284) has the molecular formula C18H14BrNO2S and a molecular weight of 388.29 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
PubChem CID7866284
Molecular FormulaC18H14BrNO2S
Molecular Weight388.29 g/mol
Exact Mass386.99
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3ccccc3Br)cs2)cc1
InChIInChI=1S/C18H14BrNO2S/c1-12-6-8-13(9-7-12)17-20-14(11-23-17)10-22-18(21)15-4-2-3-5-16(15)19/h2-9,11H,10H2,1H3
InChIKeyPYBWPXGYNSMEEW-UHFFFAOYSA-N
XLogP5.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate
CID 7490315
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735564
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509270
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3907572
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385733
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(difluoromethoxy)benzoate
CID 55327358
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7467913

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate (CID 7866284) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate is Cc1ccc(-c2nc(COC(=O)c3ccccc3Br)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate?
The InChIKey is PYBWPXGYNSMEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2S/c1-12-6-8-13(9-7-12)17-20-14(11-23-17)10-22-18(21)15-4-2-3-5-16(15)19/h2-9,11H,10H2,1H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate has a molecular weight of 388.29 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate is sourced from PubChem (CID 7866284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).