5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile

C29H30N6O3S2 — CID 6316478

About 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile

5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 6316478) has the molecular formula C29H30N6O3S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 6316478
• Molecular Formula: C29H30N6O3S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.18
• IUPAC Name: 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCC2)c(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H30N6O3S2/c1-5-13-33-25(32-14-9-10-15-32)21(18(2)22(17-30)26(33)36)16-23-27(37)34(29(39)40-23)24-19(3)31(4)35(28(24)38)20-11-7-6-8-12-20/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3/b23-16-
• InChIKey: BIYYUAWWGTYDEM-KQWNVCNZSA-N
• XLogP: 4.24
• TPSA: 96.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	4.24
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 6316478) is 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The canonical SMILES for 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile is CCCn1c(N2CCCC2)c(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

The InChIKey is BIYYUAWWGTYDEM-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H30N6O3S2/c1-5-13-33-25(32-14-9-10-15-32)21(18(2)22(17-30)26(33)36)16-23-27(37)34(29(39)40-23)24-19(3)31(4)35(28(24)38)20-11-7-6-8-12-20/h6-8,11-12,16H,5,9-10,13-15H2,1-4H3/b23-16-.

What are the key properties of 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile?

5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 574.73 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 6316478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).