3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H25N3O3S2 — CID 3532494

IUPAC3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1c(=O)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCOCC2)c2ccccc21
InChIInChI=1S/C26H25N3O3S2/c1-2-28-21-11-7-6-10-19(21)23(27-12-14-32-15-13-27)20(24(28)30)16-22-25(31)29(26(33)34-22)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3
InChIKeyCLOLSPZLBBKZIS-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.26
Rot. Bonds5

About 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3532494) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3532494
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1c(=O)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCOCC2)c2ccccc21
InChIInChI=1S/C26H25N3O3S2/c1-2-28-21-11-7-6-10-19(21)23(27-12-14-32-15-13-27)20(24(28)30)16-22-25(31)29(26(33)34-22)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3
InChIKeyCLOLSPZLBBKZIS-UHFFFAOYSA-N
XLogP4.26
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.26
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'}

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Related Compounds

3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3266704
5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3443410
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
5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3849388
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-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3360773
3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3802946
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-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4662892
1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide
CID 3738089
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-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3532494) is 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(=O)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCOCC2)c2ccccc21.
What is the InChIKey of 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CLOLSPZLBBKZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-2-28-21-11-7-6-10-19(21)23(27-12-14-32-15-13-27)20(24(28)30)16-22-25(31)29(26(33)34-22)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3.
What are the key properties of 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3532494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).