(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H22N4O3S2 — CID 22529458

IUPAC(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S
InChIInChI=1S/C19H22N4O3S2/c1-3-4-8-22-18(26)14(28-19(22)27)10-13-16(20-7-9-24)21-15-6-5-12(2)11-23(15)17(13)25/h5-6,10-11,20,24H,3-4,7-9H2,1-2H3/b14-10+
InChIKeySZHXCGKWMDTXPS-GXDHUFHOSA-N
MW418.54 g/mol
LogP2.41
Rot. Bonds7

About (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22529458) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID22529458
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S
InChIInChI=1S/C19H22N4O3S2/c1-3-4-8-22-18(26)14(28-19(22)27)10-13-16(20-7-9-24)21-15-6-5-12(2)11-23(15)17(13)25/h5-6,10-11,20,24H,3-4,7-9H2,1-2H3/b14-10+
InChIKeySZHXCGKWMDTXPS-GXDHUFHOSA-N
XLogP2.41
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-butyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3468836
5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3358530
(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529508
3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3383903
(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530321
3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3343385
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-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529591
(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
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3391035
(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805803
(5E)-3-[(4-methoxyphenyl)methyl]-5-[[7-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530217

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22529458) is (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C\c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S.
What is the InChIKey of (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SZHXCGKWMDTXPS-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-3-4-8-22-18(26)14(28-19(22)27)10-13-16(20-7-9-24)21-15-6-5-12(2)11-23(15)17(13)25/h5-6,10-11,20,24H,3-4,7-9H2,1-2H3/b14-10+.
What are the key properties of (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22529458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).