(5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H37N5O3S2 — CID 6514127

About (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6514127) has the molecular formula C27H37N5O3S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6514127
• Molecular Formula: C27H37N5O3S2
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.23
• IUPAC Name: (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C27H37N5O3S2/c1-3-4-5-6-7-13-32-26(34)22(37-27(32)36)19-21-23(28-11-9-12-30-15-17-35-18-16-30)29-24-20(2)10-8-14-31(24)25(21)33/h8,10,14,19,28H,3-7,9,11-13,15-18H2,1-2H3/b22-19-
• InChIKey: ZHQYPXHKHVVYNN-QOCHGBHMSA-N
• XLogP: 4.31
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6514127) is (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZHQYPXHKHVVYNN-QOCHGBHMSA-N. The full InChI is InChI=1S/C27H37N5O3S2/c1-3-4-5-6-7-13-32-26(34)22(37-27(32)36)19-21-23(28-11-9-12-30-15-17-35-18-16-30)29-24-20(2)10-8-14-31(24)25(21)33/h8,10,14,19,28H,3-7,9,11-13,15-18H2,1-2H3/b22-19-.

What are the key properties of (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 543.76 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-heptyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6514127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).