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

C27H30N4O3S2 — CID 18805800

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

(5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805800) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is (5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805800
• Molecular Formula: C27H30N4O3S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.18
• IUPAC Name: (5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C27H30N4O3S2/c1-4-5-6-7-14-28-24-21(25(32)30-16-18(2)8-13-23(30)29-24)15-22-26(33)31(27(35)36-22)17-19-9-11-20(34-3)12-10-19/h8-13,15-16,28H,4-7,14,17H2,1-3H3/b22-15+
• InChIKey: NYNXFQQKYGRUKY-PXLXIMEGSA-N
• XLogP: 5.41
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.41
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)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805800) is (5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is NYNXFQQKYGRUKY-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-4-5-6-7-14-28-24-21(25(32)30-16-18(2)8-13-23(30)29-24)15-22-26(33)31(27(35)36-22)17-19-9-11-20(34-3)12-10-19/h8-13,15-16,28H,4-7,14,17H2,1-3H3/b22-15+.

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

(5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 522.70 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).