(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

C21H24N4O3S2 — CID 92521357

IUPAC(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
SMILESCC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C21H24N4O3S2/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/h4-5,8-9,11,13-14,22H,3,6-7,10,12H2,1-2H3/b16-11-/t13-,14+/m1/s1
InChIKeyPZMASHSSYHBFRU-WREPLZKASA-N
MW444.58 g/mol
LogP3.29
Rot. Bonds6

About (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

(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 (PubChem CID 92521357) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92521357
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name(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
SMILESCC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C21H24N4O3S2/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/h4-5,8-9,11,13-14,22H,3,6-7,10,12H2,1-2H3/b16-11-/t13-,14+/m1/s1
InChIKeyPZMASHSSYHBFRU-WREPLZKASA-N
XLogP3.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.29
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-[(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 with MolForge

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Related Compounds

3-methyl-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3146786
5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912897
3-(3-methoxypropyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891595
(5Z)-5-[[9-methyl-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6860774
(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
(5Z)-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 1391518
(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
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
5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3725006
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
3-(2-ethylhexyl)-5-[[7-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3373800
(5Z)-3-cyclohexyl-5-[[9-methyl-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6561670

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S.
What is the InChIKey of (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?
The InChIKey is PZMASHSSYHBFRU-WREPLZKASA-N. The full InChI is InChI=1S/C21H24N4O3S2/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/h4-5,8-9,11,13-14,22H,3,6-7,10,12H2,1-2H3/b16-11-/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92521357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).