5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H25N3O2S2 — CID 3721091

IUPAC5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=Cc2c(N3CCCC3)c3ccccc3n(C)c2=O)SC1=S
InChIInChI=1S/C22H25N3O2S2/c1-14(2)13-25-21(27)18(29-22(25)28)12-16-19(24-10-6-7-11-24)15-8-4-5-9-17(15)23(3)20(16)26/h4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3
InChIKeyRGPPZJBCWOOOPJ-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.00
Rot. Bonds4

About 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3721091) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3721091
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=Cc2c(N3CCCC3)c3ccccc3n(C)c2=O)SC1=S
InChIInChI=1S/C22H25N3O2S2/c1-14(2)13-25-21(27)18(29-22(25)28)12-16-19(24-10-6-7-11-24)15-8-4-5-9-17(15)23(3)20(16)26/h4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3
InChIKeyRGPPZJBCWOOOPJ-UHFFFAOYSA-N
XLogP4.00
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-(4-ethylpiperazin-1-yl)-1-methyl-2-oxoquinolin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3826881
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
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-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3443410
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-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-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3591738
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3721091) is 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=Cc2c(N3CCCC3)c3ccccc3n(C)c2=O)SC1=S.
What is the InChIKey of 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RGPPZJBCWOOOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-14(2)13-25-21(27)18(29-22(25)28)12-16-19(24-10-6-7-11-24)15-8-4-5-9-17(15)23(3)20(16)26/h4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3.
What are the key properties of 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3721091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).