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

C27H20ClN3O4S2 — CID 19117738

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

5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19117738) has the molecular formula C27H20ClN3O4S2 and a molecular weight of 550.06 g/mol. Its IUPAC name is 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19117738
• Molecular Formula: C27H20ClN3O4S2
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.06
• IUPAC Name: 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(O)n(C(C)c2ccccc2)c(=O)c1C#N
• InChI: InChI=1S/C27H20ClN3O4S2/c1-15-20(13-29)24(33)31(16(2)18-6-4-3-5-7-18)26(35)23(15)21(32)14-30-25(34)22(37-27(30)36)12-17-8-10-19(28)11-9-17/h3-12,16,35H,14H2,1-2H3/b22-12-
• InChIKey: FQJBJTIGPYSVKG-UUYOSTAYSA-N
• XLogP: 5.08
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	5.08
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]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19117738) is 5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-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]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

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

The InChIKey is FQJBJTIGPYSVKG-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H20ClN3O4S2/c1-15-20(13-29)24(33)31(16(2)18-6-4-3-5-7-18)26(35)23(15)21(32)14-30-25(34)22(37-27(30)36)12-17-8-10-19(28)11-9-17/h3-12,16,35H,14H2,1-2H3/b22-12-.

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

5-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 550.06 g/mol, XLogP of 5.08, 6 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]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).