(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

C18H20N4O3S2 — CID 7470325

IUPAC(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
SMILESCC[C@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C18H20N4O3S2/c1-3-11(2)22-17(25)13(27-18(22)26)10-12-15(19-7-9-23)20-14-6-4-5-8-21(14)16(12)24/h4-6,8,10-11,19,23H,3,7,9H2,1-2H3/b13-10-/t11-/m0/s1
InChIKeyFDSYTDPHUWZKFT-KBICQTFXSA-N
MW404.52 g/mol
LogP2.10
Rot. Bonds6

About (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

(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 (PubChem CID 7470325) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7470325
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name(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
SMILESCC[C@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C18H20N4O3S2/c1-3-11(2)22-17(25)13(27-18(22)26)10-12-15(19-7-9-23)20-14-6-4-5-8-21(14)16(12)24/h4-6,8,10-11,19,23H,3,7,9H2,1-2H3/b13-10-/t11-/m0/s1
InChIKeyFDSYTDPHUWZKFT-KBICQTFXSA-N
XLogP2.10
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.10
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'}

Analyze (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 with MolForge

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Related Compounds

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-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
3-hexyl-5-[[2-(2-hydroxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3360668
(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
3-(3-ethoxypropyl)-5-[[2-(2-hydroxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3490901
(5Z)-3-[(2R)-butan-2-yl]-5-[[9-methyl-4-oxo-2-(propylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92519923
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
5-[[2-(3-methoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2913056
5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348564
(5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92521380
(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
(5E)-3-butan-2-yl-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530015

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S.
What is the InChIKey of (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?
The InChIKey is FDSYTDPHUWZKFT-KBICQTFXSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-3-11(2)22-17(25)13(27-18(22)26)10-12-15(19-7-9-23)20-14-6-4-5-8-21(14)16(12)24/h4-6,8,10-11,19,23H,3,7,9H2,1-2H3/b13-10-/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.52 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7470325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).