(5Z)-3-[2-(4-methoxyphenyl)ethyl]-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

C28H32N4O4S2 — CID 6229678

About (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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

(5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 6229678) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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: (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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: 6229678
• Molecular Formula: C28H32N4O4S2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.19
• IUPAC Name: (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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: COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCOC(C)C)nc4ccc(C)cn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C28H32N4O4S2/c1-18(2)36-15-5-13-29-25-22(26(33)32-17-19(3)6-11-24(32)30-25)16-23-27(34)31(28(37)38-23)14-12-20-7-9-21(35-4)10-8-20/h6-11,16-18,29H,5,12-15H2,1-4H3/b23-16-
• InChIKey: UEPIUTLTLIGOIG-KQWNVCNZSA-N
• XLogP: 4.68
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.68
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': '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-(4-methoxyphenyl)ethyl]-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 (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 6229678) is (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCOC(C)C)nc4ccc(C)cn4c3=O)SC2=S)cc1.

What is the InChIKey of (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 UEPIUTLTLIGOIG-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-18(2)36-15-5-13-29-25-22(26(33)32-17-19(3)6-11-24(32)30-25)16-23-27(34)31(28(37)38-23)14-12-20-7-9-21(35-4)10-8-20/h6-11,16-18,29H,5,12-15H2,1-4H3/b23-16-.

What are the key properties of (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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?

(5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 552.72 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-methoxyphenyl)ethyl]-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 6229678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).