(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H28N4O3S2 — CID 6560049

IUPAC(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-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(N3C[C@@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S
InChIInChI=1S/C23H28N4O3S2/c1-6-14(3)27-22(29)18(32-23(27)31)10-17-20(25-11-15(4)30-16(5)12-25)24-19-13(2)8-7-9-26(19)21(17)28/h7-10,14-16H,6,11-12H2,1-5H3/b18-10-/t14-,15-,16+/m1/s1
InChIKeyJTSOONOKRIUKBG-YHRLDGCVSA-N
MW472.64 g/mol
LogP3.62
Rot. Bonds4

About (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6560049) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[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-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6560049
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-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(N3C[C@@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S
InChIInChI=1S/C23H28N4O3S2/c1-6-14(3)27-22(29)18(32-23(27)31)10-17-20(25-11-15(4)30-16(5)12-25)24-19-13(2)8-7-9-26(19)21(17)28/h7-10,14-16H,6,11-12H2,1-5H3/b18-10-/t14-,15-,16+/m1/s1
InChIKeyJTSOONOKRIUKBG-YHRLDGCVSA-N
XLogP3.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-3-[(2S)-butan-2-yl]-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92519906
(5E)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92846341
(5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6109747
(5E)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2S)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98148294
ethyl 4-[3-[(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
CID 5244081
(5E)-5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92969417
(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805543
(5Z)-3-cyclohexyl-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1348454
5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526855
(5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98148913
5-[[2-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2893116
6-[(5Z)-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 98136967

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[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-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6560049) is (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[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-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[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-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-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(N3C[C@@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S.
What is the InChIKey of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JTSOONOKRIUKBG-YHRLDGCVSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-6-14(3)27-22(29)18(32-23(27)31)10-17-20(25-11-15(4)30-16(5)12-25)24-19-13(2)8-7-9-26(19)21(17)28/h7-10,14-16H,6,11-12H2,1-5H3/b18-10-/t14-,15-,16+/m1/s1.
What are the key properties of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 472.64 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2R)-butan-2-yl]-5-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6560049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).