(5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H44N4O3S2 — CID 6387349

About (5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6387349) has the molecular formula C30H44N4O3S2 and a molecular weight of 572.84 g/mol. Its IUPAC name is (5E)-3-dodecyl-5-[[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: (5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6387349
• Molecular Formula: C30H44N4O3S2
• Molecular Weight: 572.84 g/mol
• Exact Mass: 572.29
• IUPAC Name: (5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C\c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C30H44N4O3S2/c1-4-5-6-7-8-9-10-11-12-14-20-34-29(36)25(39-30(34)38)22-24-27(31-18-16-21-37-23(2)3)32-26-17-13-15-19-33(26)28(24)35/h13,15,17,19,22-23,31H,4-12,14,16,18,20-21H2,1-3H3/b25-22+
• InChIKey: VQWCJIXZEAQWIT-YYDJUVGSSA-N
• XLogP: 7.04
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.84
LogP ≤ 5	7.04
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 (5E)-3-dodecyl-5-[[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 (5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6387349) is (5E)-3-dodecyl-5-[[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 (5E)-3-dodecyl-5-[[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 (5E)-3-dodecyl-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCCN1C(=O)/C(=C\c2c(NCCCOC(C)C)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of (5E)-3-dodecyl-5-[[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 VQWCJIXZEAQWIT-YYDJUVGSSA-N. The full InChI is InChI=1S/C30H44N4O3S2/c1-4-5-6-7-8-9-10-11-12-14-20-34-29(36)25(39-30(34)38)22-24-27(31-18-16-21-37-23(2)3)32-26-17-13-15-19-33(26)28(24)35/h13,15,17,19,22-23,31H,4-12,14,16,18,20-21H2,1-3H3/b25-22+.

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

(5E)-3-dodecyl-5-[[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 572.84 g/mol, XLogP of 7.04, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-dodecyl-5-[[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 6387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).