5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H15N3O3S2 — CID 91192375

About 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 91192375) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 91192375
• Molecular Formula: C19H15N3O3S2
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.06
• IUPAC Name: 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(C)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C19H15N3O3S2/c1-11-5-6-16-20-12(2)14(17(23)21(16)9-11)8-15-18(24)22(19(26)27-15)10-13-4-3-7-25-13/h3-9H,10H2,1-2H3
• InChIKey: SBZCSBNMHZTABR-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 67.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 91192375) is 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(C)c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1.

What is the InChIKey of 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SBZCSBNMHZTABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-11-5-6-16-20-12(2)14(17(23)21(16)9-11)8-15-18(24)22(19(26)27-15)10-13-4-3-7-25-13/h3-9H,10H2,1-2H3.

What are the key properties of 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 397.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 91192375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).