methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate

C19H18N2O2S — CID 102501750

IUPACmethyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H18N2O2S/c1-14-17(18(22)23-2)24-19(20-16-11-7-4-8-12-16)21(14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3/b20-19-
InChIKeySUJLDYXZFHUMLB-VXPUYCOJSA-N
MW338.43 g/mol
LogP3.93
Rot. Bonds4

About methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate

methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate (PubChem CID 102501750) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate
PubChem CID102501750
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Namemethyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H18N2O2S/c1-14-17(18(22)23-2)24-19(20-16-11-7-4-8-12-16)21(14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3/b20-19-
InChIKeySUJLDYXZFHUMLB-VXPUYCOJSA-N
XLogP3.93
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-ethylphenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392880
1-[2-(4-chlorophenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392977
3-benzyl-4-methyl-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 45125354
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
CID 5347047
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 45135180
3-benzyl-N-(4-methoxyphenyl)-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 129316336
1-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 16955781
1-[2-(4-ethylphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 24952216
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
3-benzyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 163332770

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate (CID 102501750) is methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate is COC(=O)c1s/c(=N\c2ccccc2)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate?
The InChIKey is SUJLDYXZFHUMLB-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14-17(18(22)23-2)24-19(20-16-11-7-4-8-12-16)21(14)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3/b20-19-.
What are the key properties of methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate?
methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-4-methyl-2-phenylimino-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 102501750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).