4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C19H14Cl2N4S — CID 23857230

IUPAC4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCC/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C19H14Cl2N4S/c1-2-23-19-25(24-11-14-5-3-13(10-22)4-6-14)18(12-26-19)16-9-15(20)7-8-17(16)21/h3-9,11-12H,2H2,1H3/b23-19-,24-11?
InChIKeyRKSKQXBCJVAHFE-JVITWNBDSA-N
MW401.32 g/mol
LogP5.20
Rot. Bonds4

About 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 23857230) has the molecular formula C19H14Cl2N4S and a molecular weight of 401.32 g/mol. Its IUPAC name is 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID23857230
Molecular FormulaC19H14Cl2N4S
Molecular Weight401.32 g/mol
Exact Mass400.03
IUPAC Name4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCC/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C19H14Cl2N4S/c1-2-23-19-25(24-11-14-5-3-13(10-22)4-6-14)18(12-26-19)16-9-15(20)7-8-17(16)21/h3-9,11-12H,2H2,1H3/b23-19-,24-11?
InChIKeyRKSKQXBCJVAHFE-JVITWNBDSA-N
XLogP5.20
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.20
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-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 23857230) is 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is CC/N=c1\scc(-c2cc(Cl)ccc2Cl)n1N=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is RKSKQXBCJVAHFE-JVITWNBDSA-N. The full InChI is InChI=1S/C19H14Cl2N4S/c1-2-23-19-25(24-11-14-5-3-13(10-22)4-6-14)18(12-26-19)16-9-15(20)7-8-17(16)21/h3-9,11-12H,2H2,1H3/b23-19-,24-11?.
What are the key properties of 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 401.32 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 23857230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).