(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C23H24N2OS2 — CID 54327241

IUPAC(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(SCc4nc5ccccc5s4)cc3CCC12
InChIInChI=1S/C23H24N2OS2/c1-23-12-11-22(26)25(2)20(23)10-7-15-13-16(8-9-17(15)23)27-14-21-24-18-5-3-4-6-19(18)28-21/h3-6,8-9,13,20H,7,10-12,14H2,1-2H3/t20?,23-/m1/s1
InChIKeySVUZCYPJYSOOTL-GWQXNCQPSA-N
MW408.59 g/mol
LogP5.41
Rot. Bonds3

About (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54327241) has the molecular formula C23H24N2OS2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54327241
Molecular FormulaC23H24N2OS2
Molecular Weight408.59 g/mol
Exact Mass408.13
IUPAC Name(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(SCc4nc5ccccc5s4)cc3CCC12
InChIInChI=1S/C23H24N2OS2/c1-23-12-11-22(26)25(2)20(23)10-7-15-13-16(8-9-17(15)23)27-14-21-24-18-5-3-4-6-19(18)28-21/h3-6,8-9,13,20H,7,10-12,14H2,1-2H3/t20?,23-/m1/s1
InChIKeySVUZCYPJYSOOTL-GWQXNCQPSA-N
XLogP5.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54223890
(10bR)-4,10b-dimethyl-8-naphthalen-1-yl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54257253
N-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]-2,2-diphenylacetamide
CID 54122877
(10bR)-8-(6-hydroxynaphthalen-2-yl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 54265932
5-(1,3-benzothiazol-2-ylmethylamino)-1-methylpiperidin-2-one
CID 64656359
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7818158

Frequently Asked Questions

What is the IUPAC name of (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54327241) is (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(SCc4nc5ccccc5s4)cc3CCC12.
What is the InChIKey of (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is SVUZCYPJYSOOTL-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H24N2OS2/c1-23-12-11-22(26)25(2)20(23)10-7-15-13-16(8-9-17(15)23)27-14-21-24-18-5-3-4-6-19(18)28-21/h3-6,8-9,13,20H,7,10-12,14H2,1-2H3/t20?,23-/m1/s1.
What are the key properties of (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 408.59 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-8-(1,3-benzothiazol-2-ylmethylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54327241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).