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

C28H33N5O4S2 — CID 5264193

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

5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264193) has the molecular formula C28H33N5O4S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264193
• Molecular Formula: C28H33N5O4S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.20
• IUPAC Name: 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCN1CCN(c2c(C=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c(C)c(C#N)c(=O)n2C)CC1
• InChI: InChI=1S/C28H33N5O4S2/c1-6-31-11-13-32(14-12-31)25-20(18(2)21(17-29)26(34)30(25)3)16-24-27(35)33(28(38)39-24)10-9-19-7-8-22(36-4)23(15-19)37-5/h7-8,15-16H,6,9-14H2,1-5H3
• InChIKey: PWQMEFSSUVBUIE-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	3.17
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-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 5264193) is 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCN1CCN(c2c(C=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c(C)c(C#N)c(=O)n2C)CC1.

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

The InChIKey is PWQMEFSSUVBUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S2/c1-6-31-11-13-32(14-12-31)25-20(18(2)21(17-29)26(34)30(25)3)16-24-27(35)33(28(38)39-24)10-9-19-7-8-22(36-4)23(15-19)37-5/h7-8,15-16H,6,9-14H2,1-5H3.

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

5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 567.74 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-ethylpiperazin-1-yl)-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).