5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H18N4O2S2 — CID 3831160

IUPAC5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCNc1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCC)C1=O
InChIInChI=1S/C18H18N4O2S2/c1-3-8-19-15-12(16(23)21-10-6-5-7-14(21)20-15)11-13-17(24)22(9-4-2)18(25)26-13/h3,5-7,10-11,19H,1,4,8-9H2,2H3
InChIKeyNNOMDTMOAKOXIK-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.90
Rot. Bonds6

About 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3831160) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3831160
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCNc1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCC)C1=O
InChIInChI=1S/C18H18N4O2S2/c1-3-8-19-15-12(16(23)21-10-6-5-7-14(21)20-15)11-13-17(24)22(9-4-2)18(25)26-13/h3,5-7,10-11,19H,1,4,8-9H2,2H3
InChIKeyNNOMDTMOAKOXIK-UHFFFAOYSA-N
XLogP2.90
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-ethyl-5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3146795
5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348564
(5E)-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529442
5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3377568
(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-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1388864
(5E)-3-ethyl-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529419
5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912014
3-hexyl-5-[[2-(2-hydroxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3360668
(5E)-5-[[2-(3-ethoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529509
(5E)-3-(2-methoxyethyl)-5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529667
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3831160) is 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCNc1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCC)C1=O.
What is the InChIKey of 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NNOMDTMOAKOXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-3-8-19-15-12(16(23)21-10-6-5-7-14(21)20-15)11-13-17(24)22(9-4-2)18(25)26-13/h3,5-7,10-11,19H,1,4,8-9H2,2H3.
What are the key properties of 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3831160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).