4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile

C26H23N5O3S3 — CID 23761472

About 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile

4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile (PubChem CID 23761472) has the molecular formula C26H23N5O3S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile
• PubChem CID: 23761472
• Molecular Formula: C26H23N5O3S3
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.10
• IUPAC Name: 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile
• SMILES: CC(=Nn1c(-c2cccs2)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C#N)cc1
• InChI: InChI=1S/C26H23N5O3S3/c1-19(21-6-4-20(17-27)5-7-21)29-31-24(25-3-2-16-35-25)18-36-26(31)28-22-8-10-23(11-9-22)37(32,33)30-12-14-34-15-13-30/h2-11,16,18H,12-15H2,1H3/b28-26+,29-19?
• InChIKey: NZGKNIOYIKVBTR-VNCVGYTRSA-N
• XLogP: 4.68
• TPSA: 100.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile?

The IUPAC name of 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile (CID 23761472) is 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile.

What is the SMILES notation for 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile?

The canonical SMILES for 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile is CC(=Nn1c(-c2cccs2)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C#N)cc1.

What is the InChIKey of 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile?

The InChIKey is NZGKNIOYIKVBTR-VNCVGYTRSA-N. The full InChI is InChI=1S/C26H23N5O3S3/c1-19(21-6-4-20(17-27)5-7-21)29-31-24(25-3-2-16-35-25)18-36-26(31)28-22-8-10-23(11-9-22)37(32,33)30-12-14-34-15-13-30/h2-11,16,18H,12-15H2,1H3/b28-26+,29-19?.

What are the key properties of 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile?

4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile has a molecular weight of 549.70 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]carbonimidoyl]benzonitrile is sourced from PubChem (CID 23761472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).