(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one

C23H25NOS — CID 160696275

IUPAC(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3[C@]23CCCCc2ccccc23)C1
InChIInChI=1S/C23H25NOS/c1-22(2)12-16-11-18-21(26-14-24-18)23(20(16)19(25)13-22)10-6-5-8-15-7-3-4-9-17(15)23/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3/t23-/m0/s1
InChIKeyCASPHYUZWOCQJJ-QHCPKHFHSA-N
MW363.53 g/mol
LogP5.40
Rot. Bonds

About (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one

(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one (PubChem CID 160696275) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one.

Molecular Properties

Compound Name(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
PubChem CID160696275
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3[C@]23CCCCc2ccccc23)C1
InChIInChI=1S/C23H25NOS/c1-22(2)12-16-11-18-21(26-14-24-18)23(20(16)19(25)13-22)10-6-5-8-15-7-3-4-9-17(15)23/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3/t23-/m0/s1
InChIKeyCASPHYUZWOCQJJ-QHCPKHFHSA-N
XLogP5.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
The IUPAC name of (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one (CID 160696275) is (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one.
What is the SMILES notation for (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
The canonical SMILES for (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one is CC1(C)CC(=O)C2=C(Cc3ncsc3[C@]23CCCCc2ccccc23)C1.
What is the InChIKey of (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
The InChIKey is CASPHYUZWOCQJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25NOS/c1-22(2)12-16-11-18-21(26-14-24-18)23(20(16)19(25)13-22)10-6-5-8-15-7-3-4-9-17(15)23/h3-4,7,9,14H,5-6,8,10-13H2,1-2H3/t23-/m0/s1.
What are the key properties of (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one has a molecular weight of 363.53 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one is sourced from PubChem (CID 160696275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).