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

C21H23N3O3S2 — CID 3591738

IUPAC5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2c(N3CCOCC3)c3ccccc3n(C)c2=O)SC1=S
InChIInChI=1S/C21H23N3O3S2/c1-13(2)24-20(26)17(29-21(24)28)12-15-18(23-8-10-27-11-9-23)14-6-4-5-7-16(14)22(3)19(15)25/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYWLKFMUEJPNKPJ-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.98
Rot. Bonds3

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

5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3591738) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3591738
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2c(N3CCOCC3)c3ccccc3n(C)c2=O)SC1=S
InChIInChI=1S/C21H23N3O3S2/c1-13(2)24-20(26)17(29-21(24)28)12-15-18(23-8-10-27-11-9-23)14-6-4-5-7-16(14)22(3)19(15)25/h4-7,12-13H,8-11H2,1-3H3
InChIKeyYWLKFMUEJPNKPJ-UHFFFAOYSA-N
XLogP2.98
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.98
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

5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3443410
5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3328668
5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3721091
5-[[4-(4-ethylpiperazin-1-yl)-1-methyl-2-oxoquinolin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3826881
3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3532494
5-[(1-methyl-2-oxo-4-piperidin-1-ylquinolin-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3430273
3-cyclohexyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3841830
3-(3-methoxypropyl)-5-[[1-methyl-4-(4-methylpiperazin-1-yl)-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5100504
1-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methyl-2-oxoquinolin-4-yl]piperidine-4-carboxamide
CID 3846834
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
5-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3367174
ethyl 4-[1-methyl-2-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperazine-1-carboxylate
CID 3712375

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)N1C(=O)C(=Cc2c(N3CCOCC3)c3ccccc3n(C)c2=O)SC1=S.
What is the InChIKey of 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YWLKFMUEJPNKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-13(2)24-20(26)17(29-21(24)28)12-15-18(23-8-10-27-11-9-23)14-6-4-5-7-16(14)22(3)19(15)25/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 429.57 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3591738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).