6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C27H23ClN4O2S2 — CID 18831469

About 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 18831469) has the molecular formula C27H23ClN4O2S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 18831469
• Molecular Formula: C27H23ClN4O2S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.10
• IUPAC Name: 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(NCc2ccccc2Cl)n(C)c(=O)c1C#N
• InChI: InChI=1S/C27H23ClN4O2S2/c1-17-20(14-23-26(34)32(27(35)36-23)13-12-18-8-4-3-5-9-18)24(31(2)25(33)21(17)15-29)30-16-19-10-6-7-11-22(19)28/h3-11,14,30H,12-13,16H2,1-2H3/b23-14+
• InChIKey: JUWAGTJABWKTAD-OEAKJJBVSA-N
• XLogP: 5.27
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 18831469) is 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c(NCc2ccccc2Cl)n(C)c(=O)c1C#N.

What is the InChIKey of 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The InChIKey is JUWAGTJABWKTAD-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H23ClN4O2S2/c1-17-20(14-23-26(34)32(27(35)36-23)13-12-18-8-4-3-5-9-18)24(31(2)25(33)21(17)15-29)30-16-19-10-6-7-11-22(19)28/h3-11,14,30H,12-13,16H2,1-2H3/b23-14+.

What are the key properties of 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 535.09 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chlorophenyl)methylamino]-1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18831469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).