2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

C28H24N6O2S2 — CID 4053380

About 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 4053380) has the molecular formula C28H24N6O2S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
• PubChem CID: 4053380
• Molecular Formula: C28H24N6O2S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
• SMILES: COc1ccc(N2C(c3cccs3)=CSC2=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C28H24N6O2S2/c1-35-22-11-9-21(10-12-22)33-24(25-8-5-17-37-25)19-38-27(33)23(18-29)26-30-31-28(32-13-15-36-16-14-32)34(26)20-6-3-2-4-7-20/h2-12,17,19H,13-16H2,1H3
• InChIKey: GEJPWZORLBWULM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 79.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

The IUPAC name of 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 4053380) is 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

What is the SMILES notation for 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

The canonical SMILES for 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is COc1ccc(N2C(c3cccs3)=CSC2=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1.

What is the InChIKey of 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

The InChIKey is GEJPWZORLBWULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2S2/c1-35-22-11-9-21(10-12-22)33-24(25-8-5-17-37-25)19-38-27(33)23(18-29)26-30-31-28(32-13-15-36-16-14-32)34(26)20-6-3-2-4-7-20/h2-12,17,19H,13-16H2,1H3.

What are the key properties of 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 540.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 4053380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).