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

C31H29N3O6S2 — CID 19118265

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile (PubChem CID 19118265) has the molecular formula C31H29N3O6S2 and a molecular weight of 603.72 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118265
• Molecular Formula: C31H29N3O6S2
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.15
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCn2c(O)c(C(=O)CCN3C(=O)/C(=C/c4ccc(C)cc4)SC3=S)c(C)c(C#N)c2=O)cc1OC
• InChI: InChI=1S/C31H29N3O6S2/c1-18-5-7-20(8-6-18)16-26-29(37)34(31(41)42-26)14-12-23(35)27-19(2)22(17-32)28(36)33(30(27)38)13-11-21-9-10-24(39-3)25(15-21)40-4/h5-10,15-16,38H,11-14H2,1-4H3/b26-16-
• InChIKey: ZTOVVEUFLSNJSQ-QQXSKIMKSA-N
• XLogP: 4.78
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile (CID 19118265) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C(=O)CCN3C(=O)/C(=C/c4ccc(C)cc4)SC3=S)c(C)c(C#N)c2=O)cc1OC.

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

The InChIKey is ZTOVVEUFLSNJSQ-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H29N3O6S2/c1-18-5-7-20(8-6-18)16-26-29(37)34(31(41)42-26)14-12-23(35)27-19(2)22(17-32)28(36)33(30(27)38)13-11-21-9-10-24(39-3)25(15-21)40-4/h5-10,15-16,38H,11-14H2,1-4H3/b26-16-.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 603.72 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).