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

C24H27NOS — CID 164958776

IUPAC2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
SMILESCc1nc2c(s1)C1(CCCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C24H27NOS/c1-15-25-19-12-17-13-23(2,3)14-20(26)21(17)24(22(19)27-15)11-7-6-9-16-8-4-5-10-18(16)24/h4-5,8,10H,6-7,9,11-14H2,1-3H3
InChIKeyXFJDJRCDTWDZOU-UHFFFAOYSA-N
MW377.55 g/mol
LogP5.71
Rot. Bonds

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

2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one (PubChem CID 164958776) has the molecular formula C24H27NOS and a molecular weight of 377.55 g/mol. Its IUPAC name is 2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one.

Molecular Properties

Compound Name2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
PubChem CID164958776
Molecular FormulaC24H27NOS
Molecular Weight377.55 g/mol
Exact Mass377.18
IUPAC Name2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
SMILESCc1nc2c(s1)C1(CCCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C24H27NOS/c1-15-25-19-12-17-13-23(2,3)14-20(26)21(17)24(22(19)27-15)11-7-6-9-16-8-4-5-10-18(16)24/h4-5,8,10H,6-7,9,11-14H2,1-3H3
InChIKeyXFJDJRCDTWDZOU-UHFFFAOYSA-N
XLogP5.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
The IUPAC name of 2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one (CID 164958776) is 2,6,6-trimethylspiro[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 2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
The canonical SMILES for 2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one is Cc1nc2c(s1)C1(CCCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.
What is the InChIKey of 2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
The InChIKey is XFJDJRCDTWDZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOS/c1-15-25-19-12-17-13-23(2,3)14-20(26)21(17)24(22(19)27-15)11-7-6-9-16-8-4-5-10-18(16)24/h4-5,8,10H,6-7,9,11-14H2,1-3H3.
What are the key properties of 2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one?
2,6,6-trimethylspiro[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 377.55 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylspiro[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 164958776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).