(5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C19H15N3O5S2 — CID 24619260

IUPAC(5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccs2)C(=O)N1CC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H15N3O5S2/c23-17(20-7-1-3-12-9-13(22(26)27)5-6-15(12)20)11-21-18(24)16(29-19(21)25)10-14-4-2-8-28-14/h2,4-6,8-10H,1,3,7,11H2/b16-10-
InChIKeyINPILSYUJJRKQU-YBEGLDIGSA-N
MW429.48 g/mol
LogP3.67
Rot. Bonds4

About (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 24619260) has the molecular formula C19H15N3O5S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID24619260
Molecular FormulaC19H15N3O5S2
Molecular Weight429.48 g/mol
Exact Mass429.05
IUPAC Name(5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccs2)C(=O)N1CC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H15N3O5S2/c23-17(20-7-1-3-12-9-13(22(26)27)5-6-15(12)20)11-21-18(24)16(29-19(21)25)10-14-4-2-8-28-14/h2,4-6,8-10H,1,3,7,11H2/b16-10-
InChIKeyINPILSYUJJRKQU-YBEGLDIGSA-N
XLogP3.67
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 42263045
methyl 3-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethylcarbamoyl]-5-nitrobenzoate
CID 2378625
(5E)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7344287
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 95900655
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 27206668
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643496
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126204016
5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27324232
(5E)-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 6226853
(5E)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 92946591

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 24619260) is (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccs2)C(=O)N1CC(=O)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is INPILSYUJJRKQU-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15N3O5S2/c23-17(20-7-1-3-12-9-13(22(26)27)5-6-15(12)20)11-21-18(24)16(29-19(21)25)10-14-4-2-8-28-14/h2,4-6,8-10H,1,3,7,11H2/b16-10-.
What are the key properties of (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 429.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 24619260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).