3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H31N3O3S2 — CID 5136085

IUPAC3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1c(=O)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(N2CC(C)OC(C)C2)c2ccccc21
InChIInChI=1S/C26H31N3O3S2/c1-4-28-21-12-8-7-11-19(21)23(27-14-16(2)32-17(3)15-27)20(24(28)30)13-22-25(31)29(26(33)34-22)18-9-5-6-10-18/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3
InChIKeyZVLLGAFNAMDPCF-UHFFFAOYSA-N
MW497.69 g/mol
LogP4.78
Rot. Bonds4

About 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5136085) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5136085
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC Name3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1c(=O)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(N2CC(C)OC(C)C2)c2ccccc21
InChIInChI=1S/C26H31N3O3S2/c1-4-28-21-12-8-7-11-19(21)23(27-14-16(2)32-17(3)15-27)20(24(28)30)13-22-25(31)29(26(33)34-22)18-9-5-6-10-18/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3
InChIKeyZVLLGAFNAMDPCF-UHFFFAOYSA-N
XLogP4.78
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-methyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4299858
3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3841830
5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4219611
5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4662892
(5E)-3-cyclohexyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805425
3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3266704
3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2859853
3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3532494
(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-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3722452
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3812628
ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate
CID 3697752

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5136085) is 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(=O)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(N2CC(C)OC(C)C2)c2ccccc21.
What is the InChIKey of 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZVLLGAFNAMDPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-4-28-21-12-8-7-11-19(21)23(27-14-16(2)32-17(3)15-27)20(24(28)30)13-22-25(31)29(26(33)34-22)18-9-5-6-10-18/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3.
What are the key properties of 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 497.69 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5136085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).