4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile

C19H16N4S — CID 23798582

IUPAC4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
SMILESCC/N=c1\scc(-c2ccccc2)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C19H16N4S/c1-2-21-19-23(18(14-24-19)17-6-4-3-5-7-17)22-13-16-10-8-15(12-20)9-11-16/h3-11,13-14H,2H2,1H3/b21-19-,22-13?
InChIKeyQERBGRMKBKESAQ-VKCFHCLMSA-N
MW332.43 g/mol
LogP3.89
Rot. Bonds4

About 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile

4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile (PubChem CID 23798582) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
PubChem CID23798582
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
SMILESCC/N=c1\scc(-c2ccccc2)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C19H16N4S/c1-2-21-19-23(18(14-24-19)17-6-4-3-5-7-17)22-13-16-10-8-15(12-20)9-11-16/h3-11,13-14H,2H2,1H3/b21-19-,22-13?
InChIKeyQERBGRMKBKESAQ-VKCFHCLMSA-N
XLogP3.89
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile (CID 23798582) is 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile is CC/N=c1\scc(-c2ccccc2)n1N=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
The InChIKey is QERBGRMKBKESAQ-VKCFHCLMSA-N. The full InChI is InChI=1S/C19H16N4S/c1-2-21-19-23(18(14-24-19)17-6-4-3-5-7-17)22-13-16-10-8-15(12-20)9-11-16/h3-11,13-14H,2H2,1H3/b21-19-,22-13?.
What are the key properties of 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile has a molecular weight of 332.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile is sourced from PubChem (CID 23798582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).