(1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one

C14H15NO2S — CID 10801393

IUPAC(1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one
SMILESC=C[C@]1(C)C[C@@]12C(=O)N(C)c1ccccc1[S@@]2=O
InChIInChI=1S/C14H15NO2S/c1-4-13(2)9-14(13)12(16)15(3)10-7-5-6-8-11(10)18(14)17/h4-8H,1,9H2,2-3H3/t13-,14-,18+/m1/s1
InChIKeyTVBDZNSHXUMEFR-LBTNJELSSA-N
MW261.35 g/mol
LogP2.11
Rot. Bonds1

About (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one

(1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one (PubChem CID 10801393) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one
PubChem CID10801393
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one
SMILESC=C[C@]1(C)C[C@@]12C(=O)N(C)c1ccccc1[S@@]2=O
InChIInChI=1S/C14H15NO2S/c1-4-13(2)9-14(13)12(16)15(3)10-7-5-6-8-11(10)18(14)17/h4-8H,1,9H2,2-3H3/t13-,14-,18+/m1/s1
InChIKeyTVBDZNSHXUMEFR-LBTNJELSSA-N
XLogP2.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Acetyl-3,4-dihydro-1lambda~6~,4-benzothiazine-1,1(2H)-dione
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CID 12632276
4-Methyl-1,4-benzothiazin-3-one
CID 4382691
2,2-Dimethyl-4-prop-2-enyl-1,4-benzothiazin-3-one
CID 44347612
2,4-Dimethyl-2H-1,4-benzothiazin-3(4H)-one
CID 12954903
(1S)-N-ethyl-N-(2-ethylsulfonylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 97240805
2-Deuterio-4-methyl-1,4-benzothiazin-3-one
CID 12218597
(2E)-2-(dimethylaminomethylidene)-4-methyl-1,1-dioxo-1lambda6,4-benzothiazin-3-one
CID 12507672
4-Methyl-2-propyl-2H-1,4-benzothiazin-3(4H)-one
CID 12954907
4-Butyl-2H-1,4-benzothiazin-3(4H)-one
CID 13778938
1-(2,2-dimethyl-3-prop-2-enyl-3H-1,4-benzothiazin-4-yl)prop-2-en-1-one
CID 102039450
6,6-Dimethyl-6a,7-dihydropyrido[2,1-c][1,4]benzothiazin-10-one
CID 102039452

Frequently Asked Questions

What is the IUPAC name of (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one?
The IUPAC name of (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one (CID 10801393) is (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one.
What is the SMILES notation for (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one?
The canonical SMILES for (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one is C=C[C@]1(C)C[C@@]12C(=O)N(C)c1ccccc1[S@@]2=O.
What is the InChIKey of (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one?
The InChIKey is TVBDZNSHXUMEFR-LBTNJELSSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-4-13(2)9-14(13)12(16)15(3)10-7-5-6-8-11(10)18(14)17/h4-8H,1,9H2,2-3H3/t13-,14-,18+/m1/s1.
What are the key properties of (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one?
(1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one has a molecular weight of 261.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,2'S)-2'-ethenyl-2',4-dimethyl-1-oxospiro[1λ4,4-benzothiazine-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 10801393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).