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

C25H29N3O3S2 — CID 3841830

IUPAC3-cyclohexyl-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(C3CCCCC3)C2=O)c(N2CCOCC2)c2ccccc21
InChIInChI=1S/C25H29N3O3S2/c1-2-27-20-11-7-6-10-18(20)22(26-12-14-31-15-13-26)19(23(27)29)16-21-24(30)28(25(32)33-21)17-8-4-3-5-9-17/h6-7,10-11,16-17H,2-5,8-9,12-15H2,1H3
InChIKeyNNCGGPFREBTVAH-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.39
Rot. Bonds4

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

3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3841830) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3841830
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name3-cyclohexyl-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(C3CCCCC3)C2=O)c(N2CCOCC2)c2ccccc21
InChIInChI=1S/C25H29N3O3S2/c1-2-27-20-11-7-6-10-18(20)22(26-12-14-31-15-13-26)19(23(27)29)16-21-24(30)28(25(32)33-21)17-8-4-3-5-9-17/h6-7,10-11,16-17H,2-5,8-9,12-15H2,1H3
InChIKeyNNCGGPFREBTVAH-UHFFFAOYSA-N
XLogP4.39
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.39
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-cyclopentyl-5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5136085
3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3532494
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-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-(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
5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 6316120
5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3845162
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
5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3591738
3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2859853

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3841830) is 3-cyclohexyl-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-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-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(C3CCCCC3)C2=O)c(N2CCOCC2)c2ccccc21.
What is the InChIKey of 3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NNCGGPFREBTVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-2-27-20-11-7-6-10-18(20)22(26-12-14-31-15-13-26)19(23(27)29)16-21-24(30)28(25(32)33-21)17-8-4-3-5-9-17/h6-7,10-11,16-17H,2-5,8-9,12-15H2,1H3.
What are the key properties of 3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.66 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3841830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).