(5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C29H28N6O3S2 — CID 6276191

About (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6276191) has the molecular formula C29H28N6O3S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6276191
• Molecular Formula: C29H28N6O3S2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.17
• IUPAC Name: (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(N2C(=O)/C(=C\c3c(NC4CCCCC4)nc4ccccn4c3=O)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H28N6O3S2/c1-18-24(28(38)35(32(18)2)20-13-7-4-8-14-20)34-27(37)22(40-29(34)39)17-21-25(30-19-11-5-3-6-12-19)31-23-15-9-10-16-33(23)26(21)36/h4,7-10,13-17,19,30H,3,5-6,11-12H2,1-2H3/b22-17+
• InChIKey: CCJVUPMMPZUCMQ-OQKWZONESA-N
• XLogP: 4.64
• TPSA: 93.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6276191) is (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(N2C(=O)/C(=C\c3c(NC4CCCCC4)nc4ccccn4c3=O)SC2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CCJVUPMMPZUCMQ-OQKWZONESA-N. The full InChI is InChI=1S/C29H28N6O3S2/c1-18-24(28(38)35(32(18)2)20-13-7-4-8-14-20)34-27(37)22(40-29(34)39)17-21-25(30-19-11-5-3-6-12-19)31-23-15-9-10-16-33(23)26(21)36/h4,7-10,13-17,19,30H,3,5-6,11-12H2,1-2H3/b22-17+.

What are the key properties of (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 572.72 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(cyclohexylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6276191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).