5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C32H34N4O5S2 — CID 18831661

About 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 18831661) has the molecular formula C32H34N4O5S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831661
• Molecular Formula: C32H34N4O5S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.20
• IUPAC Name: 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H34N4O5S2/c1-6-14-35-29(34-19-22-7-10-23(39-3)11-8-22)24(20(2)25(18-33)30(35)37)17-28-31(38)36(32(42)43-28)15-13-21-9-12-26(40-4)27(16-21)41-5/h7-12,16-17,34H,6,13-15,19H2,1-5H3/b28-17+
• InChIKey: VBRQIMGSSAFHQP-OGLMXYFKSA-N
• XLogP: 5.52
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	5.52
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 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 18831661) is 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is VBRQIMGSSAFHQP-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H34N4O5S2/c1-6-14-35-29(34-19-22-7-10-23(39-3)11-8-22)24(20(2)25(18-33)30(35)37)17-28-31(38)36(32(42)43-28)15-13-21-9-12-26(40-4)27(16-21)41-5/h7-12,16-17,34H,6,13-15,19H2,1-5H3/b28-17+.

What are the key properties of 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 618.78 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).