6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C33H35N5O4S2 — CID 23428800

About 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 23428800) has the molecular formula C33H35N5O4S2 and a molecular weight of 629.81 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23428800
• Molecular Formula: C33H35N5O4S2
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.21
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3N3CCN(Cc4ccccc4)CC3)SC2=S)cc1OC
• InChI: InChI=1S/C33H35N5O4S2/c1-22-25(19-29-32(40)38(33(43)44-29)13-12-23-10-11-27(41-3)28(18-23)42-4)30(35(2)31(39)26(22)20-34)37-16-14-36(15-17-37)21-24-8-6-5-7-9-24/h5-11,18-19H,12-17,21H2,1-4H3/b29-19+
• InChIKey: XNUMDUXMDCAOHW-VUTHCHCSSA-N
• XLogP: 4.35
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.81
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 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 23428800) is 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3N3CCN(Cc4ccccc4)CC3)SC2=S)cc1OC.

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

The InChIKey is XNUMDUXMDCAOHW-VUTHCHCSSA-N. The full InChI is InChI=1S/C33H35N5O4S2/c1-22-25(19-29-32(40)38(33(43)44-29)13-12-23-10-11-27(41-3)28(18-23)42-4)30(35(2)31(39)26(22)20-34)37-16-14-36(15-17-37)21-24-8-6-5-7-9-24/h5-11,18-19H,12-17,21H2,1-4H3/b29-19+.

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

6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 629.81 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23428800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).