(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

C24H28N4O3S2 — CID 6561670

IUPAC(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
SMILESCc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NC[C@H]3CCCO3)nc12
InChIInChI=1S/C24H28N4O3S2/c1-15-7-5-11-27-21(15)26-20(25-14-17-10-6-12-31-17)18(22(27)29)13-19-23(30)28(24(32)33-19)16-8-3-2-4-9-16/h5,7,11,13,16-17,25H,2-4,6,8-10,12,14H2,1H3/b19-13-/t17-/m1/s1
InChIKeyMVAUEOTUEDXOHI-MCRQTXEHSA-N
MW484.65 g/mol
LogP4.13
Rot. Bonds5

About (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

(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 (PubChem CID 6561670) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6561670
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name(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
SMILESCc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NC[C@H]3CCCO3)nc12
InChIInChI=1S/C24H28N4O3S2/c1-15-7-5-11-27-21(15)26-20(25-14-17-10-6-12-31-17)18(22(27)29)13-19-23(30)28(24(32)33-19)16-8-3-2-4-9-16/h5,7,11,13,16-17,25H,2-4,6,8-10,12,14H2,1H3/b19-13-/t17-/m1/s1
InChIKeyMVAUEOTUEDXOHI-MCRQTXEHSA-N
XLogP4.13
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.13
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-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 with MolForge

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Related Compounds

3-cyclohexyl-5-[[2-(ethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3392904
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)-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-cyclohexyl-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278376
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-cyclohexyl-5-[[9-methyl-2-(3-morpholin-4-ylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3809793
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
3-cyclopentyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795594
(5Z)-3-cyclohexyl-5-[[2-(1-hydroxybutan-2-ylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6049832
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NC[C@H]3CCCO3)nc12.
What is the InChIKey of (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?
The InChIKey is MVAUEOTUEDXOHI-MCRQTXEHSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-15-7-5-11-27-21(15)26-20(25-14-17-10-6-12-31-17)18(22(27)29)13-19-23(30)28(24(32)33-19)16-8-3-2-4-9-16/h5,7,11,13,16-17,25H,2-4,6,8-10,12,14H2,1H3/b19-13-/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.65 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6561670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).