(5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H24N4O3S2 — CID 22530217

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

(5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530217) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530217
• Molecular Formula: C24H24N4O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.13
• IUPAC Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C24H24N4O3S2/c1-4-11-25-21-18(22(29)27-13-15(2)5-10-20(27)26-21)12-19-23(30)28(24(32)33-19)14-16-6-8-17(31-3)9-7-16/h5-10,12-13,25H,4,11,14H2,1-3H3/b19-12+
• InChIKey: UTBPSPAIKHECJY-XDHOZWIPSA-N
• XLogP: 4.23
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	4.23
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530217) is (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O.

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

The InChIKey is UTBPSPAIKHECJY-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-4-11-25-21-18(22(29)27-13-15(2)5-10-20(27)26-21)12-19-23(30)28(24(32)33-19)14-16-6-8-17(31-3)9-7-16/h5-10,12-13,25H,4,11,14H2,1-3H3/b19-12+.

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

(5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.62 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).