4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C20H15ClN4S — CID 23963868

IUPAC4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESC=CC/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C20H15ClN4S/c1-2-11-23-20-25(24-13-16-5-3-15(12-22)4-6-16)19(14-26-20)17-7-9-18(21)10-8-17/h2-10,13-14H,1,11H2/b23-20-,24-13?
InChIKeyJLDVTPWKIREMNO-LXMJKDPWSA-N
MW378.89 g/mol
LogP4.71
Rot. Bonds5

About 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 23963868) has the molecular formula C20H15ClN4S and a molecular weight of 378.89 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID23963868
Molecular FormulaC20H15ClN4S
Molecular Weight378.89 g/mol
Exact Mass378.07
IUPAC Name4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESC=CC/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C20H15ClN4S/c1-2-11-23-20-25(24-13-16-5-3-15(12-22)4-6-16)19(14-26-20)17-7-9-18(21)10-8-17/h2-10,13-14H,1,11H2/b23-20-,24-13?
InChIKeyJLDVTPWKIREMNO-LXMJKDPWSA-N
XLogP4.71
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23798582
4-(3,4-dichlorophenyl)-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23882854
4-(3-chlorophenyl)-3-[(3,4-difluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23876645
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
4-(4-fluorophenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2401260
4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23857230
4-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23909173
4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7975619
4-[[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2457453
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6906107
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6903469
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 4286455

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 23963868) is 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is C=CC/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is JLDVTPWKIREMNO-LXMJKDPWSA-N. The full InChI is InChI=1S/C20H15ClN4S/c1-2-11-23-20-25(24-13-16-5-3-15(12-22)4-6-16)19(14-26-20)17-7-9-18(21)10-8-17/h2-10,13-14H,1,11H2/b23-20-,24-13?.
What are the key properties of 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 378.89 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 23963868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).