5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

C32H33N5O4S2 — CID 6315496

About 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 6315496) has the molecular formula C32H33N5O4S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 6315496
• Molecular Formula: C32H33N5O4S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.20
• IUPAC Name: 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCN(c4ccccc4)CC3)SC2=S)cc1OC
• InChI: InChI=1S/C32H33N5O4S2/c1-21-24(19-28-31(39)37(32(42)43-28)13-12-22-10-11-26(40-3)27(18-22)41-4)29(34(2)30(38)25(21)20-33)36-16-14-35(15-17-36)23-8-6-5-7-9-23/h5-11,18-19H,12-17H2,1-4H3/b28-19-
• InChIKey: OPHUBYSCLAEDQR-USHMODERSA-N
• XLogP: 4.35
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
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-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 6315496) is 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCN(c4ccccc4)CC3)SC2=S)cc1OC.

What is the InChIKey of 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The InChIKey is OPHUBYSCLAEDQR-USHMODERSA-N. The full InChI is InChI=1S/C32H33N5O4S2/c1-21-24(19-28-31(39)37(32(42)43-28)13-12-22-10-11-26(40-3)27(18-22)41-4)29(34(2)30(38)25(21)20-33)36-16-14-35(15-17-36)23-8-6-5-7-9-23/h5-11,18-19H,12-17H2,1-4H3/b28-19-.

What are the key properties of 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 615.78 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 6315496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).