9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one

C22H25NOS — CID 147193418

IUPAC9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2ccccc2)C2=C(Cc3nc(C)sc31)CC(C)(C)CC2=O
InChIInChI=1S/C22H25NOS/c1-5-22(16-9-7-6-8-10-16)19-15(12-21(3,4)13-18(19)24)11-17-20(22)25-14(2)23-17/h6-10H,5,11-13H2,1-4H3
InChIKeyCBWSDOMAHGPJJL-UHFFFAOYSA-N
MW351.52 g/mol
LogP5.39
Rot. Bonds2

About 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one

9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one (PubChem CID 147193418) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one.

Molecular Properties

Compound Name9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
PubChem CID147193418
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2ccccc2)C2=C(Cc3nc(C)sc31)CC(C)(C)CC2=O
InChIInChI=1S/C22H25NOS/c1-5-22(16-9-7-6-8-10-16)19-15(12-21(3,4)13-18(19)24)11-17-20(22)25-14(2)23-17/h6-10H,5,11-13H2,1-4H3
InChIKeyCBWSDOMAHGPJJL-UHFFFAOYSA-N
XLogP5.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one with MolForge

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Related Compounds

4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494
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
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indol-5-one
CID 162259454
9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
CID 159407501
9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 157159619
(9S)-9-(3-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-(3-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6,6-dimethyl-9-(3-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-6,6-dimethyl-9-(3-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6,6-dimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-6,6-dimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-9-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-(3-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-ethyl-9-(3-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-9-(3-fluorophenyl)-6,6,9-trimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-9-(3-fluorophenyl)-6,6,9-trimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9S)-6,6,9-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;(9R)-6,6,9-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 165033014
(6R,9S)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9S)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9R)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 158394334
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136980453
9-ethyl-6,6-dimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzoxazol-8-one;9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclobutane]-8-one;9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopentane]-8-one;9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one;9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,3'-oxetane]-8-one;6,6,9-triethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;6,6,9-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzoxazol-8-one
CID 165033763
9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 161225181
4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159739816
2-deuterio-9-ethyl-6,6-dimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9,9-diethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,1'-cyclohexane]-8-one;9-ethyl-6,6-dimethyl-9-pyridin-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(1,3-thiazol-2-yl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 163528918

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The IUPAC name of 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one (CID 147193418) is 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one.
What is the SMILES notation for 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The canonical SMILES for 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one is CCC1(c2ccccc2)C2=C(Cc3nc(C)sc31)CC(C)(C)CC2=O.
What is the InChIKey of 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The InChIKey is CBWSDOMAHGPJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-5-22(16-9-7-6-8-10-16)19-15(12-21(3,4)13-18(19)24)11-17-20(22)25-14(2)23-17/h6-10H,5,11-13H2,1-4H3.
What are the key properties of 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one has a molecular weight of 351.52 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one is sourced from PubChem (CID 147193418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).