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

C29H24ClN3O5S2 — CID 19118141

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

5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118141) has the molecular formula C29H24ClN3O5S2 and a molecular weight of 594.11 g/mol. Its IUPAC name is 5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118141
• Molecular Formula: C29H24ClN3O5S2
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.08
• IUPAC Name: 5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCn2c(O)c(C(=O)CCN3C(=O)/C(=C/c4ccc(Cl)cc4)SC3=S)c(C)c(C#N)c2=O)cc1
• InChI: InChI=1S/C29H24ClN3O5S2/c1-17-22(16-31)26(35)32(13-11-18-5-9-21(38-2)10-6-18)28(37)25(17)23(34)12-14-33-27(36)24(40-29(33)39)15-19-3-7-20(30)8-4-19/h3-10,15,37H,11-14H2,1-2H3/b24-15-
• InChIKey: BXDQTDVCNKYQNM-IWIPYMOSSA-N
• XLogP: 5.11
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118141) is 5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C(=O)CCN3C(=O)/C(=C/c4ccc(Cl)cc4)SC3=S)c(C)c(C#N)c2=O)cc1.

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

The InChIKey is BXDQTDVCNKYQNM-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H24ClN3O5S2/c1-17-22(16-31)26(35)32(13-11-18-5-9-21(38-2)10-6-18)28(37)25(17)23(34)12-14-33-27(36)24(40-29(33)39)15-19-3-7-20(30)8-4-19/h3-10,15,37H,11-14H2,1-2H3/b24-15-.

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

5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 594.11 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).