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

C26H27ClN4O2S2 — CID 5264916

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

5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 5264916) has the molecular formula C26H27ClN4O2S2 and a molecular weight of 527.12 g/mol. Its IUPAC name is 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264916
• Molecular Formula: C26H27ClN4O2S2
• Molecular Weight: 527.12 g/mol
• Exact Mass: 526.13
• IUPAC Name: 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCC(C)C2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H27ClN4O2S2/c1-4-30-23(29-11-7-8-16(2)14-29)19(17(3)20(13-28)24(30)32)12-22-25(33)31(26(34)35-22)15-18-9-5-6-10-21(18)27/h5-6,9-10,12,16H,4,7-8,11,14-15H2,1-3H3
• InChIKey: ODQFSRKUCILEBC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.12
LogP ≤ 5	5.34
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 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 5264916) is 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCn1c(N2CCCC(C)C2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is ODQFSRKUCILEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S2/c1-4-30-23(29-11-7-8-16(2)14-29)19(17(3)20(13-28)24(30)32)12-22-25(33)31(26(34)35-22)15-18-9-5-6-10-21(18)27/h5-6,9-10,12,16H,4,7-8,11,14-15H2,1-3H3.

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

5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 527.12 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).