2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione

C15H11NO3S — CID 14908713

IUPAC2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione
SMILESCN1C(=O)c2ccccc2S12OC(=O)c1ccccc12
InChIInChI=1S/C15H11NO3S/c1-16-14(17)10-6-2-4-8-12(10)20(16)13-9-5-3-7-11(13)15(18)19-20/h2-9H,1H3
InChIKeyLYJIXBRHCDGTCL-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.00
Rot. Bonds

About 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione

2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione (PubChem CID 14908713) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione.

Molecular Properties

Compound Name2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione
PubChem CID14908713
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione
SMILESCN1C(=O)c2ccccc2S12OC(=O)c1ccccc12
InChIInChI=1S/C15H11NO3S/c1-16-14(17)10-6-2-4-8-12(10)20(16)13-9-5-3-7-11(13)15(18)19-20/h2-9H,1H3
InChIKeyLYJIXBRHCDGTCL-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
2-Methylspiro[1,2-benzothiazole-1,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,4'-dione
CID 2801959
2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one
CID 2801961
1-Chloro-2-methyl-1-phenyl-1,2-benzothiazol-3-one
CID 5255059
(3-Oxo-1,2-benzothiazol-2-yl)methyl 4-fluorobenzoate
CID 42644475
Methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate
CID 10520824
4-(1-Chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid
CID 10543786
1-Chloro-2-methyl-1-(2-methylphenyl)-1,2-benzothiazol-3-one
CID 10661283
Methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride
CID 10806753
2,2'-Dimethyl-1,1'-spirobi[1,2-benzothiazole]-3,3'-dione
CID 101946047
4-[(1,1-Dihydroxy-3-oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 53406861

Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione?
The IUPAC name of 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione (CID 14908713) is 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione.
What is the SMILES notation for 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione?
The canonical SMILES for 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione is CN1C(=O)c2ccccc2S12OC(=O)c1ccccc12.
What is the InChIKey of 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione?
The InChIKey is LYJIXBRHCDGTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-16-14(17)10-6-2-4-8-12(10)20(16)13-9-5-3-7-11(13)15(18)19-20/h2-9H,1H3.
What are the key properties of 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione?
2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione has a molecular weight of 285.32 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione is sourced from PubChem (CID 14908713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).