4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

C27H24N4O2S — CID 6906089

IUPAC4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3cccc(C)c3C)n2/N=C/c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H24N4O2S/c1-18-6-5-7-24(19(18)2)30-27-31(29-16-21-10-8-20(15-28)9-11-21)25(17-34-27)23-14-22(32-3)12-13-26(23)33-4/h5-14,16-17H,1-4H3/b29-16+,30-27-
InChIKeyTVWZIISSYIKVTL-YPTIXRBSSA-N
MW468.58 g/mol
LogP5.84
Rot. Bonds6

About 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile

4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (PubChem CID 6906089) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
PubChem CID6906089
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3cccc(C)c3C)n2/N=C/c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H24N4O2S/c1-18-6-5-7-24(19(18)2)30-27-31(29-16-21-10-8-20(15-28)9-11-21)25(17-34-27)23-14-22(32-3)12-13-26(23)33-4/h5-14,16-17H,1-4H3/b29-16+,30-27-
InChIKeyTVWZIISSYIKVTL-YPTIXRBSSA-N
XLogP5.84
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The IUPAC name of 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile (CID 6906089) is 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The canonical SMILES for 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is COc1ccc(OC)c(-c2cs/c(=N\c3cccc(C)c3C)n2/N=C/c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
The InChIKey is TVWZIISSYIKVTL-YPTIXRBSSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-18-6-5-7-24(19(18)2)30-27-31(29-16-21-10-8-20(15-28)9-11-21)25(17-34-27)23-14-22(32-3)12-13-26(23)33-4/h5-14,16-17H,1-4H3/b29-16+,30-27-.
What are the key properties of 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile?
4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile has a molecular weight of 468.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(2,5-dimethoxyphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazol-3-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 6906089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).