(5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20N4O3S2 — CID 6019407

IUPAC(5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C21H20N4O3S2/c1-3-13(2)25-20(27)16(30-21(25)29)11-15-18(22-12-14-7-6-10-28-14)23-17-8-4-5-9-24(17)19(15)26/h4-11,13,22H,3,12H2,1-2H3/b16-11-
InChIKeySTYQLCBBXVVHAK-WJDWOHSUSA-N
MW440.55 g/mol
LogP3.90
Rot. Bonds6

About (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6019407) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6019407
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name(5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C21H20N4O3S2/c1-3-13(2)25-20(27)16(30-21(25)29)11-15-18(22-12-14-7-6-10-28-14)23-17-8-4-5-9-24(17)19(15)26/h4-11,13,22H,3,12H2,1-2H3/b16-11-
InChIKeySTYQLCBBXVVHAK-WJDWOHSUSA-N
XLogP3.90
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
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'}

Analyze (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

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
(5Z)-3-[(2S)-butan-2-yl]-5-[[2-(2-hydroxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7470325
5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5062555
3-(2-ethylhexyl)-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917775
(5Z)-3-[(2R)-butan-2-yl]-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92521357
5-[[4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3772989
(5Z)-3-(furan-2-ylmethyl)-5-[[4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6074443
3-butan-2-yl-5-[(4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4602296
(5Z)-3-[(2S)-butan-2-yl]-5-[[9-methyl-2-[(4-methylphenyl)methylamino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92519927
(5Z)-5-[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417994
5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3360667
(5E)-5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6197497

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6019407) is (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S.
What is the InChIKey of (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is STYQLCBBXVVHAK-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-3-13(2)25-20(27)16(30-21(25)29)11-15-18(22-12-14-7-6-10-28-14)23-17-8-4-5-9-24(17)19(15)26/h4-11,13,22H,3,12H2,1-2H3/b16-11-.
What are the key properties of (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butan-2-yl-5-[[2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6019407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).