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

C23H14ClN3O4S2 — CID 46299499

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

(5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46299499) has the molecular formula C23H14ClN3O4S2 and a molecular weight of 495.97 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 46299499
• Molecular Formula: C23H14ClN3O4S2
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.01
• IUPAC Name: (5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C23H14ClN3O4S2/c24-14-6-8-15(9-7-14)31-20-17(21(28)26-10-2-1-5-19(26)25-20)12-18-22(29)27(23(32)33-18)13-16-4-3-11-30-16/h1-12H,13H2/b18-12-
• InChIKey: YGSPQEQACWLBEB-PDGQHHTCSA-N
• XLogP: 5.13
• TPSA: 77.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46299499) is (5Z)-5-[[2-(4-chlorophenoxy)-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 (5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1.

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

The InChIKey is YGSPQEQACWLBEB-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H14ClN3O4S2/c24-14-6-8-15(9-7-14)31-20-17(21(28)26-10-2-1-5-19(26)25-20)12-18-22(29)27(23(32)33-18)13-16-4-3-11-30-16/h1-12H,13H2/b18-12-.

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

(5Z)-5-[[2-(4-chlorophenoxy)-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 495.97 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-chlorophenoxy)-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 46299499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).