(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H27FN4O2S2 — CID 18805803

About (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805803) has the molecular formula C26H27FN4O2S2 and a molecular weight of 510.66 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805803
• Molecular Formula: C26H27FN4O2S2
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.16
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C26H27FN4O2S2/c1-3-4-5-6-13-28-23-20(24(32)30-15-17(2)7-12-22(30)29-23)14-21-25(33)31(26(34)35-21)16-18-8-10-19(27)11-9-18/h7-12,14-15,28H,3-6,13,16H2,1-2H3/b21-14+
• InChIKey: XJNVYJDZPQAIPM-KGENOOAVSA-N
• XLogP: 5.54
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805803) is (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O.

What is the InChIKey of (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XJNVYJDZPQAIPM-KGENOOAVSA-N. The full InChI is InChI=1S/C26H27FN4O2S2/c1-3-4-5-6-13-28-23-20(24(32)30-15-17(2)7-12-22(30)29-23)14-21-25(33)31(26(34)35-21)16-18-8-10-19(27)11-9-18/h7-12,14-15,28H,3-6,13,16H2,1-2H3/b21-14+.

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 510.66 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).