ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate

C19H16BrNO2S — CID 143535277

IUPACethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(-c3ccccc3)cc2)nc1CBr
InChIInChI=1S/C19H16BrNO2S/c1-2-23-19(22)17-16(12-20)21-18(24-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyZNBVSXBNHRFSBP-UHFFFAOYSA-N
MW402.31 g/mol
LogP5.55
Rot. Bonds5

About ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate

ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 143535277) has the molecular formula C19H16BrNO2S and a molecular weight of 402.31 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID143535277
Molecular FormulaC19H16BrNO2S
Molecular Weight402.31 g/mol
Exact Mass401.01
IUPAC Nameethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(-c3ccccc3)cc2)nc1CBr
InChIInChI=1S/C19H16BrNO2S/c1-2-23-19(22)17-16(12-20)21-18(24-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyZNBVSXBNHRFSBP-UHFFFAOYSA-N
XLogP5.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate
CID 91005823
ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 66854770
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
ethyl 4-(2-oxopropoxy)-2-phenyl-1,3-thiazole-5-carboxylate
CID 20855145
ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
CID 67459217
ethyl 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole-5-carboxylate
CID 2744330
ethyl 5-(2-bromoethyl)-2-phenyl-1,3-thiazole-4-carboxylate
CID 174699502
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 58934113
4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 58387723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate (CID 143535277) is ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(-c3ccccc3)cc2)nc1CBr.
What is the InChIKey of ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZNBVSXBNHRFSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO2S/c1-2-23-19(22)17-16(12-20)21-18(24-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate?
ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 402.31 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-2-(4-phenylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 143535277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).