(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

C21H24N4O3S2 — CID 6860774

IUPAC(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
SMILESCc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NC[C@@H]3CCCO3)nc12
InChIInChI=1S/C21H24N4O3S2/c1-12(2)25-20(27)16(30-21(25)29)10-15-17(22-11-14-7-5-9-28-14)23-18-13(3)6-4-8-24(18)19(15)26/h4,6,8,10,12,14,22H,5,7,9,11H2,1-3H3/b16-10-/t14-/m0/s1
InChIKeyIGDDKZMNWISHJU-FBKCMUNRSA-N
MW444.58 g/mol
LogP3.20
Rot. Bonds5

About (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

(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 (PubChem CID 6860774) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6860774
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name(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
SMILESCc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NC[C@@H]3CCCO3)nc12
InChIInChI=1S/C21H24N4O3S2/c1-12(2)25-20(27)16(30-21(25)29)10-15-17(22-11-14-7-5-9-28-14)23-18-13(3)6-4-8-24(18)19(15)26/h4,6,8,10,12,14,22H,5,7,9,11H2,1-3H3/b16-10-/t14-/m0/s1
InChIKeyIGDDKZMNWISHJU-FBKCMUNRSA-N
XLogP3.20
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.20
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)-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 with MolForge

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Related Compounds

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
(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
5-[[9-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4678339
5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3253777
3-(3-methoxypropyl)-5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3147485
3-(2-ethylhexyl)-5-[[9-methyl-4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3373799
(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-[[9-methyl-2-(2-morpholin-4-ylethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4101991
(5E)-5-[[2-(furan-2-ylmethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6914800
5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3855865
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NC[C@@H]3CCCO3)nc12.
What is the InChIKey of (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?
The InChIKey is IGDDKZMNWISHJU-FBKCMUNRSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-12(2)25-20(27)16(30-21(25)29)10-15-17(22-11-14-7-5-9-28-14)23-18-13(3)6-4-8-24(18)19(15)26/h4,6,8,10,12,14,22H,5,7,9,11H2,1-3H3/b16-10-/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6860774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).