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

C22H17N3O3S — CID 173307406

IUPAC5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OC[C@@H]3CN3c3ccc4ccccc4n3)cc2)S1
InChIInChI=1S/C22H17N3O3S/c26-21-19(29-22(27)24-21)11-14-5-8-17(9-6-14)28-13-16-12-25(16)20-10-7-15-3-1-2-4-18(15)23-20/h1-11,16H,12-13H2,(H,24,26,27)/t16-,25?/m0/s1
InChIKeyBRVSGEWKCSHWRG-YPHZTSLFSA-N
MW403.46 g/mol
LogP3.83
Rot. Bonds5

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

5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 173307406) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID173307406
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(OC[C@@H]3CN3c3ccc4ccccc4n3)cc2)S1
InChIInChI=1S/C22H17N3O3S/c26-21-19(29-22(27)24-21)11-14-5-8-17(9-6-14)28-13-16-12-25(16)20-10-7-15-3-1-2-4-18(15)23-20/h1-11,16H,12-13H2,(H,24,26,27)/t16-,25?/m0/s1
InChIKeyBRVSGEWKCSHWRG-YPHZTSLFSA-N
XLogP3.83
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.83
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[[(2S)-1-quinolin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10502811
(5Z)-5-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10806862
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371
5-[[4-[2-(3-methyl-4-oxoquinazolin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 54052043
sodium;hydride;(5E)-5-[[4-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 158285603
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
(5E)-5-[[4-[4-[1,3-benzoxazol-2-yl(methyl)amino]butoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 20617408
4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67849853
(5Z)-5-[[4-(2,3-dihydrothiophen-3-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89042691
(5Z)-5-[[4-(thiophen-3-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233519
5-[[4-[2-[pyridin-2-yl(trideuteriomethyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57369192

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 173307406) is 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(OC[C@@H]3CN3c3ccc4ccccc4n3)cc2)S1.
What is the InChIKey of 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BRVSGEWKCSHWRG-YPHZTSLFSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21-19(29-22(27)24-21)11-14-5-8-17(9-6-14)28-13-16-12-25(16)20-10-7-15-3-1-2-4-18(15)23-20/h1-11,16H,12-13H2,(H,24,26,27)/t16-,25?/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 403.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-quinolin-2-ylaziridin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173307406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).