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

C27H26N6O2S2 — CID 94860711

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

(5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 94860711) has the molecular formula C27H26N6O2S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is (5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 94860711
• Molecular Formula: C27H26N6O2S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.16
• IUPAC Name: (5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCCn3ccnc3)nc12
• InChI: InChI=1S/C27H26N6O2S2/c1-18-8-6-14-32-24(18)30-23(29-11-7-13-31-15-12-28-17-31)21(25(32)34)16-22-26(35)33(27(36)37-22)19(2)20-9-4-3-5-10-20/h3-6,8-10,12,14-17,19,29H,7,11,13H2,1-2H3/b22-16-/t19-/m0/s1
• InChIKey: MHSAWYHDVXZACC-ODENVGOISA-N
• XLogP: 4.66
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.66
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)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 94860711) is (5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCCn3ccnc3)nc12.

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

The InChIKey is MHSAWYHDVXZACC-ODENVGOISA-N. The full InChI is InChI=1S/C27H26N6O2S2/c1-18-8-6-14-32-24(18)30-23(29-11-7-13-31-15-12-28-17-31)21(25(32)34)16-22-26(35)33(27(36)37-22)19(2)20-9-4-3-5-10-20/h3-6,8-10,12,14-17,19,29H,7,11,13H2,1-2H3/b22-16-/t19-/m0/s1.

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

(5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 530.68 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(3-imidazol-1-ylpropylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 94860711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).