(1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one

C18H14N2O2S2 — CID 89152506

IUPAC(1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one
SMILESCOc1ccc2c(c1)[C@H](c1cccs1)[C@]1(C2)C(=O)N1c1nccs1
InChIInChI=1S/C18H14N2O2S2/c1-22-12-5-4-11-10-18(16(21)20(18)17-19-6-8-24-17)15(13(11)9-12)14-3-2-7-23-14/h2-9,15H,10H2,1H3/t15-,18-,20?/m1/s1
InChIKeyWCADJNYWKVJJBQ-ILPDQNMUSA-N
MW354.46 g/mol
LogP3.69
Rot. Bonds3

About (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one

(1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one (PubChem CID 89152506) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one.

Molecular Properties

Compound Name(1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one
PubChem CID89152506
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name(1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one
SMILESCOc1ccc2c(c1)[C@H](c1cccs1)[C@]1(C2)C(=O)N1c1nccs1
InChIInChI=1S/C18H14N2O2S2/c1-22-12-5-4-11-10-18(16(21)20(18)17-19-6-8-24-17)15(13(11)9-12)14-3-2-7-23-14/h2-9,15H,10H2,1H3/t15-,18-,20?/m1/s1
InChIKeyWCADJNYWKVJJBQ-ILPDQNMUSA-N
XLogP3.69
TPSA42.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one?
The IUPAC name of (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one (CID 89152506) is (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one.
What is the SMILES notation for (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one?
The canonical SMILES for (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one is COc1ccc2c(c1)[C@H](c1cccs1)[C@]1(C2)C(=O)N1c1nccs1.
What is the InChIKey of (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one?
The InChIKey is WCADJNYWKVJJBQ-ILPDQNMUSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-22-12-5-4-11-10-18(16(21)20(18)17-19-6-8-24-17)15(13(11)9-12)14-3-2-7-23-14/h2-9,15H,10H2,1H3/t15-,18-,20?/m1/s1.
What are the key properties of (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one?
(1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one has a molecular weight of 354.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-6-methoxy-1'-(1,3-thiazol-2-yl)-1-thiophen-2-ylspiro[1,3-dihydroindene-2,3'-aziridine]-2'-one is sourced from PubChem (CID 89152506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).