(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25ClN4O3S2 — CID 6154835

About (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6154835) has the molecular formula C25H25ClN4O3S2 and a molecular weight of 529.09 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6154835
• Molecular Formula: C25H25ClN4O3S2
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.11
• IUPAC Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C25H25ClN4O3S2/c1-3-33-13-7-11-27-21-18(23(31)29-12-6-8-16(2)22(29)28-21)14-20-24(32)30(25(34)35-20)15-17-9-4-5-10-19(17)26/h4-6,8-10,12,14,27H,3,7,11,13,15H2,1-2H3/b20-14-
• InChIKey: WMRJSVCSLODRBS-ZHZULCJRSA-N
• XLogP: 4.90
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6154835) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O.

What is the InChIKey of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WMRJSVCSLODRBS-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H25ClN4O3S2/c1-3-33-13-7-11-27-21-18(23(31)29-12-6-8-16(2)22(29)28-21)14-20-24(32)30(25(34)35-20)15-17-9-4-5-10-19(17)26/h4-6,8-10,12,14,27H,3,7,11,13,15H2,1-2H3/b20-14-.

What are the key properties of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 529.09 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-ethoxypropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6154835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).