(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H32N6O4S2 — CID 18806020

About (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806020) has the molecular formula C30H32N6O4S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806020
• Molecular Formula: C30H32N6O4S2
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.19
• IUPAC Name: (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NCCCOC(C)C)c(/C=C3/SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(=O)n2c1
• InChI: InChI=1S/C30H32N6O4S2/c1-18(2)40-15-9-14-31-26-22(27(37)34-17-19(3)12-13-24(34)32-26)16-23-28(38)35(30(41)42-23)25-20(4)33(5)36(29(25)39)21-10-7-6-8-11-21/h6-8,10-13,16-18,31H,9,14-15H2,1-5H3/b23-16+
• InChIKey: ZZMKYUWAXGZLAE-XQNSMLJCSA-N
• XLogP: 4.43
• TPSA: 102.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806020) is (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NCCCOC(C)C)c(/C=C3/SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(=O)n2c1.

What is the InChIKey of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZZMKYUWAXGZLAE-XQNSMLJCSA-N. The full InChI is InChI=1S/C30H32N6O4S2/c1-18(2)40-15-9-14-31-26-22(27(37)34-17-19(3)12-13-24(34)32-26)16-23-28(38)35(30(41)42-23)25-20(4)33(5)36(29(25)39)21-10-7-6-8-11-21/h6-8,10-13,16-18,31H,9,14-15H2,1-5H3/b23-16+.

What are the key properties of (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 604.76 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).