5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C25H22ClN3O4S2 — CID 19116400

About 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19116400) has the molecular formula C25H22ClN3O4S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19116400
• Molecular Formula: C25H22ClN3O4S2
• Molecular Weight: 528.06 g/mol
• Exact Mass: 527.07
• IUPAC Name: 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(O)n(C2CCCCC2)c(=O)c1C#N
• InChI: InChI=1S/C25H22ClN3O4S2/c1-14-18(12-27)22(31)29(17-5-3-2-4-6-17)24(33)21(14)19(30)13-28-23(32)20(35-25(28)34)11-15-7-9-16(26)10-8-15/h7-11,17,33H,2-6,13H2,1H3/b20-11-
• InChIKey: NKTPTLMHJXDABZ-JAIQZWGSSA-N
• XLogP: 4.98
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.06
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19116400) is 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(O)n(C2CCCCC2)c(=O)c1C#N.

What is the InChIKey of 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is NKTPTLMHJXDABZ-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H22ClN3O4S2/c1-14-18(12-27)22(31)29(17-5-3-2-4-6-17)24(33)21(14)19(30)13-28-23(32)20(35-25(28)34)11-15-7-9-16(26)10-8-15/h7-11,17,33H,2-6,13H2,1H3/b20-11-.

What are the key properties of 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 528.06 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-1-cyclohexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).