(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H24N4O3S2 — CID 18805377

IUPAC(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2c(N3CC(C)OC(C)C3)nc3ccc(C)cn3c2=O)SC1=S
InChIInChI=1S/C22H24N4O3S2/c1-5-8-25-21(28)17(31-22(25)30)9-16-19(24-11-14(3)29-15(4)12-24)23-18-7-6-13(2)10-26(18)20(16)27/h5-7,9-10,14-15H,1,8,11-12H2,2-4H3/b17-9+
InChIKeyKGFJDRLSUQCLOR-RQZCQDPDSA-N
MW456.59 g/mol
LogP3.00
Rot. Bonds4

About (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805377) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18805377
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2c(N3CC(C)OC(C)C3)nc3ccc(C)cn3c2=O)SC1=S
InChIInChI=1S/C22H24N4O3S2/c1-5-8-25-21(28)17(31-22(25)30)9-16-19(24-11-14(3)29-15(4)12-24)23-18-7-6-13(2)10-26(18)20(16)27/h5-7,9-10,14-15H,1,8,11-12H2,2-4H3/b17-9+
InChIKeyKGFJDRLSUQCLOR-RQZCQDPDSA-N
XLogP3.00
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75530576
(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805335
(5E)-3-benzyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805393
5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3329128
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805646
(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 163358670
3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3760623
(5Z)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51459751
5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2915043
3-ethyl-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419358
3-[(2-chlorophenyl)methyl]-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5258688
5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3343981

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805377) is (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[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(N3CC(C)OC(C)C3)nc3ccc(C)cn3c2=O)SC1=S.
What is the InChIKey of (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KGFJDRLSUQCLOR-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-5-8-25-21(28)17(31-22(25)30)9-16-19(24-11-14(3)29-15(4)12-24)23-18-7-6-13(2)10-26(18)20(16)27/h5-7,9-10,14-15H,1,8,11-12H2,2-4H3/b17-9+.
What are the key properties of (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.59 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).