(5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H22N4O2S2 — CID 92846365

About (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92846365) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92846365
• Molecular Formula: C24H22N4O2S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.12
• IUPAC Name: (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2c(N[C@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C24H22N4O2S2/c1-4-12-28-23(30)19(32-24(28)31)14-18-20(25-16(3)17-10-6-5-7-11-17)26-21-15(2)9-8-13-27(21)22(18)29/h4-11,13-14,16,25H,1,12H2,2-3H3/b19-14-/t16-/m1/s1
• InChIKey: WGSYTGTXZLEMQC-BAACNHRGSA-N
• XLogP: 4.56
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	4.56
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': 'isolated_alkene', '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-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92846365) is (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2c(N[C@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WGSYTGTXZLEMQC-BAACNHRGSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-4-12-28-23(30)19(32-24(28)31)14-18-20(25-16(3)17-10-6-5-7-11-17)26-21-15(2)9-8-13-27(21)22(18)29/h4-11,13-14,16,25H,1,12H2,2-3H3/b19-14-/t16-/m1/s1.

What are the key properties of (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 462.60 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[9-methyl-4-oxo-2-[[(1R)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92846365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).