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

C19H13NO3S — CID 2801959

IUPAC2-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
SMILESCN1C(=O)c2ccccc2S12OC(=O)c1cccc3cccc2c13
InChIInChI=1S/C19H13NO3S/c1-20-18(21)13-8-2-3-10-15(13)24(20)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23-24/h2-11H,1H3
InChIKeyRLBAEWCGYHOJMS-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.15
Rot. Bonds

About 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

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 (PubChem CID 2801959) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID2801959
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Name2-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
SMILESCN1C(=O)c2ccccc2S12OC(=O)c1cccc3cccc2c13
InChIInChI=1S/C19H13NO3S/c1-20-18(21)13-8-2-3-10-15(13)24(20)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23-24/h2-11H,1H3
InChIKeyRLBAEWCGYHOJMS-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2ccccc2S12OC(=O)c1cccc3cccc2c13.
What is the InChIKey of 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?
The InChIKey is RLBAEWCGYHOJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S/c1-20-18(21)13-8-2-3-10-15(13)24(20)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23-24/h2-11H,1H3.
What are the key properties of 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?
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 has a molecular weight of 335.38 g/mol, XLogP of 4.15, 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-1,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,4'-dione is sourced from PubChem (CID 2801959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).