6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C28H31ClN4O2S2 — CID 5267125

About 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5267125) has the molecular formula C28H31ClN4O2S2 and a molecular weight of 555.17 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5267125
• Molecular Formula: C28H31ClN4O2S2
• Molecular Weight: 555.17 g/mol
• Exact Mass: 554.16
• IUPAC Name: 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H31ClN4O2S2/c1-3-4-15-32-25(31-13-9-5-6-10-14-31)21(19(2)22(17-30)26(32)34)16-24-27(35)33(28(36)37-24)18-20-11-7-8-12-23(20)29/h7-8,11-12,16H,3-6,9-10,13-15,18H2,1-2H3
• InChIKey: OVSRXEXMCSXOIR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.17
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
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-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 5267125) is 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is OVSRXEXMCSXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2S2/c1-3-4-15-32-25(31-13-9-5-6-10-14-31)21(19(2)22(17-30)26(32)34)16-24-27(35)33(28(36)37-24)18-20-11-7-8-12-23(20)29/h7-8,11-12,16H,3-6,9-10,13-15,18H2,1-2H3.

What are the key properties of 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 555.17 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-1-butyl-5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5267125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).