(5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H21N3O3S — CID 10502811

IUPAC(5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1
InChIInChI=1S/C24H21N3O3S/c28-23-21(31-24(29)26-23)14-16-7-10-19(11-8-16)30-15-18-5-3-13-27(18)22-12-9-17-4-1-2-6-20(17)25-22/h1-2,4,6-12,14,18H,3,5,13,15H2,(H,26,28,29)/b21-14-/t18-/m0/s1
InChIKeyJIBLNZSJYOASMR-SBGXLDQMSA-N
MW431.52 g/mol
LogP4.61
Rot. Bonds5

About (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10502811) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10502811
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name(5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1
InChIInChI=1S/C24H21N3O3S/c28-23-21(31-24(29)26-23)14-16-7-10-19(11-8-16)30-15-18-5-3-13-27(18)22-12-9-17-4-1-2-6-20(17)25-22/h1-2,4,6-12,14,18H,3,5,13,15H2,(H,26,28,29)/b21-14-/t18-/m0/s1
InChIKeyJIBLNZSJYOASMR-SBGXLDQMSA-N
XLogP4.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Pat5A
CID 18980163
(5Z)-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1388377
(E)-3-(4-Methoxy-phenyl)-N-(4-methyl-2-morpholin-4-yl-quinolin-6-yl)-acrylamide
CID 5817261
(2E)-N-[4-Methyl-2-(piperidin-1-YL)quinolin-6-YL]-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
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CID 10025637
(5E)-5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9870473
5-[[4-[[(2S)-1-(4-methylquinolin-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10623307
5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10670433
N-[(1S)-1-[4-[1-(6-methoxyquinolin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643642
(2E)-N-[4-Methyl-2-(piperidin-1-YL)quinolin-6-YL]-3-[4-(propan-2-yloxy)phenyl]prop-2-enamide
CID 5841686
(5Z)-2-imino-3-(6-methyl-2-pyridinyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 118732638
N-[(4-methoxyphenyl)methyl]-2-(2-pyrrolidin-1-ylquinolin-8-yl)oxyacetamide
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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10502811) is (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JIBLNZSJYOASMR-SBGXLDQMSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-23-21(31-24(29)26-23)14-16-7-10-19(11-8-16)30-15-18-5-3-13-27(18)22-12-9-17-4-1-2-6-20(17)25-22/h1-2,4,6-12,14,18H,3,5,13,15H2,(H,26,28,29)/b21-14-/t18-/m0/s1.
What are the key properties of (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10502811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).