6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one

C22H23NOS — CID 158983321

IUPAC6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3C23CCCc2ccccc23)C1
InChIInChI=1S/C22H23NOS/c1-21(2)11-15-10-17-20(25-13-23-17)22(19(15)18(24)12-21)9-5-7-14-6-3-4-8-16(14)22/h3-4,6,8,13H,5,7,9-12H2,1-2H3
InChIKeyHNZJYGVKCIBFML-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.01
Rot. Bonds

About 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one

6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one (PubChem CID 158983321) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one.

Molecular Properties

Compound Name6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one
PubChem CID158983321
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3C23CCCc2ccccc23)C1
InChIInChI=1S/C22H23NOS/c1-21(2)11-15-10-17-20(25-13-23-17)22(19(15)18(24)12-21)9-5-7-14-6-3-4-8-16(14)22/h3-4,6,8,13H,5,7,9-12H2,1-2H3
InChIKeyHNZJYGVKCIBFML-UHFFFAOYSA-N
XLogP5.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one?
The IUPAC name of 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one (CID 158983321) is 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one.
What is the SMILES notation for 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one?
The canonical SMILES for 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one is CC1(C)CC(=O)C2=C(Cc3ncsc3C23CCCc2ccccc23)C1.
What is the InChIKey of 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one?
The InChIKey is HNZJYGVKCIBFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS/c1-21(2)11-15-10-17-20(25-13-23-17)22(19(15)18(24)12-21)9-5-7-14-6-3-4-8-16(14)22/h3-4,6,8,13H,5,7,9-12H2,1-2H3.
What are the key properties of 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one?
6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one has a molecular weight of 349.50 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one is sourced from PubChem (CID 158983321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).