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

C28H34N4O4S2 — CID 18831534

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

5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 18831534) has the molecular formula C28H34N4O4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831534
• Molecular Formula: C28H34N4O4S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.20
• IUPAC Name: 5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCCc2ccc(OC)c(OC)c2)SC1=S
• InChI: InChI=1S/C28H34N4O4S2/c1-6-8-14-32-27(34)24(38-28(32)37)16-20-18(3)21(17-29)26(33)31(13-7-2)25(20)30-12-11-19-9-10-22(35-4)23(15-19)36-5/h9-10,15-16,30H,6-8,11-14H2,1-5H3/b24-16+
• InChIKey: YOGBBERAHBVPEK-LFVJCYFKSA-N
• XLogP: 5.11
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 18831534) is 5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCCc2ccc(OC)c(OC)c2)SC1=S.

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

The InChIKey is YOGBBERAHBVPEK-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H34N4O4S2/c1-6-8-14-32-27(34)24(38-28(32)37)16-20-18(3)21(17-29)26(33)31(13-7-2)25(20)30-12-11-19-9-10-22(35-4)23(15-19)36-5/h9-10,15-16,30H,6-8,11-14H2,1-5H3/b24-16+.

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

5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 554.74 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).