4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C20H16Cl2N4OS — CID 6902479

IUPAC4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCOCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C20H16Cl2N4OS/c1-27-9-8-24-20-26(25-12-15-4-2-14(11-23)3-5-15)19(13-28-20)17-7-6-16(21)10-18(17)22/h2-7,10,12-13H,8-9H2,1H3/b24-20-,25-12+
InChIKeyYXZFFZSQFHPKQX-DKECESECSA-N
MW431.35 g/mol
LogP4.82
Rot. Bonds6

About 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 6902479) has the molecular formula C20H16Cl2N4OS and a molecular weight of 431.35 g/mol. Its IUPAC name is 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID6902479
Molecular FormulaC20H16Cl2N4OS
Molecular Weight431.35 g/mol
Exact Mass430.04
IUPAC Name4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCOCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C20H16Cl2N4OS/c1-27-9-8-24-20-26(25-12-15-4-2-14(11-23)3-5-15)19(13-28-20)17-7-6-16(21)10-18(17)22/h2-7,10,12-13H,8-9H2,1H3/b24-20-,25-12+
InChIKeyYXZFFZSQFHPKQX-DKECESECSA-N
XLogP4.82
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,4-dichlorophenyl)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6904700
4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23857230
4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7975619
2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135691072
4-[[4-(2,4-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709953
4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23963868
4-[(E)-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 135849491
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23852726
(Z)-N-(2-methoxyethyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7975500
4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23798582
4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
CID 23877651
(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904251

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 6902479) is 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile is COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is YXZFFZSQFHPKQX-DKECESECSA-N. The full InChI is InChI=1S/C20H16Cl2N4OS/c1-27-9-8-24-20-26(25-12-15-4-2-14(11-23)3-5-15)19(13-28-20)17-7-6-16(21)10-18(17)22/h2-7,10,12-13H,8-9H2,1H3/b24-20-,25-12+.
What are the key properties of 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 431.35 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 6902479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).