1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile

C31H39N5O4S2 — CID 6317500

About 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6317500) has the molecular formula C31H39N5O4S2 and a molecular weight of 609.82 g/mol. Its IUPAC name is 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317500
• Molecular Formula: C31H39N5O4S2
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.24
• IUPAC Name: 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(CC)CC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H39N5O4S2/c1-6-8-12-35-28(34-16-14-33(7-2)15-17-34)23(21(3)24(20-32)29(35)37)19-27-30(38)36(31(41)42-27)13-11-22-9-10-25(39-4)26(18-22)40-5/h9-10,18-19H,6-8,11-17H2,1-5H3/b27-19-
• InChIKey: OQPWPZWRLGQZJP-DIBXZPPDSA-N
• XLogP: 4.43
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	4.43
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 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 6317500) is 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(CC)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 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is OQPWPZWRLGQZJP-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H39N5O4S2/c1-6-8-12-35-28(34-16-14-33(7-2)15-17-34)23(21(3)24(20-32)29(35)37)19-27-30(38)36(31(41)42-27)13-11-22-9-10-25(39-4)26(18-22)40-5/h9-10,18-19H,6-8,11-17H2,1-5H3/b27-19-.

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

1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 609.82 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(Z)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).