5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H26N4O2S2 — CID 3744512

IUPAC5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H26N4O2S2/c1-3-27(4-2)22-19(23(30)28-15-9-8-14-21(28)26-22)17-20-24(31)29(25(32)33-20)16-10-13-18-11-6-5-7-12-18/h5-9,11-12,14-15,17H,3-4,10,13,16H2,1-2H3
InChIKeyAFURGWWEBKSSSW-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.37
Rot. Bonds8

About 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3744512) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3744512
Molecular FormulaC25H26N4O2S2
Molecular Weight478.64 g/mol
Exact Mass478.15
IUPAC Name5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)c1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H26N4O2S2/c1-3-27(4-2)22-19(23(30)28-15-9-8-14-21(28)26-22)17-20-24(31)29(25(32)33-20)16-10-13-18-11-6-5-7-12-18/h5-9,11-12,14-15,17H,3-4,10,13,16H2,1-2H3
InChIKeyAFURGWWEBKSSSW-UHFFFAOYSA-N
XLogP4.37
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

5-[[2-(dipropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3779204
3-octyl-5-[[4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3367071
5-[[2-(dipropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5022846
(5Z)-5-[[2-(dimethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45126846
5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4060734
3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4671090
5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316317
(5Z)-5-[[2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6082126
5-[[2-[2-hydroxyethyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3787427
5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3767358
(5E)-3-octyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6025447
5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348564

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3744512) is 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)c1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCCc2ccccc2)C1=O.
What is the InChIKey of 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AFURGWWEBKSSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-3-27(4-2)22-19(23(30)28-15-9-8-14-21(28)26-22)17-20-24(31)29(25(32)33-20)16-10-13-18-11-6-5-7-12-18/h5-9,11-12,14-15,17H,3-4,10,13,16H2,1-2H3.
What are the key properties of 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.64 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(diethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3744512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).