9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

C22H25NOS — CID 161225181

IUPAC9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCCCC1CC(=O)C2=C(Cc3ncsc3C2(CC)c2ccccc2)C1
InChIInChI=1S/C22H25NOS/c1-3-8-15-11-16-13-18-21(25-14-23-18)22(4-2,20(16)19(24)12-15)17-9-6-5-7-10-17/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3
InChIKeyVZNHDGVWWAAJLN-UHFFFAOYSA-N
MW351.51 g/mol
LogP5.47
Rot. Bonds4

About 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (PubChem CID 161225181) has the molecular formula C22H25NOS and a molecular weight of 351.51 g/mol. Its IUPAC name is 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.

Molecular Properties

Compound Name9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
PubChem CID161225181
Molecular FormulaC22H25NOS
Molecular Weight351.51 g/mol
Exact Mass351.17
IUPAC Name9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCCCC1CC(=O)C2=C(Cc3ncsc3C2(CC)c2ccccc2)C1
InChIInChI=1S/C22H25NOS/c1-3-8-15-11-16-13-18-21(25-14-23-18)22(4-2,20(16)19(24)12-15)17-9-6-5-7-10-17/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3
InChIKeyVZNHDGVWWAAJLN-UHFFFAOYSA-N
XLogP5.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
CID 159407501
9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 165022617
(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 157334025
(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 165087313
(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
CID 166894236
9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 147193418
(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
(9S)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclopentane]-8-one
CID 153253277
(9R)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclohexane]-8-one
CID 148904685
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indol-5-one
CID 162259454

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The IUPAC name of 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (CID 161225181) is 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.
What is the SMILES notation for 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The canonical SMILES for 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is CCCC1CC(=O)C2=C(Cc3ncsc3C2(CC)c2ccccc2)C1.
What is the InChIKey of 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The InChIKey is VZNHDGVWWAAJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-3-8-15-11-16-13-18-21(25-14-23-18)22(4-2,20(16)19(24)12-15)17-9-6-5-7-10-17/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3.
What are the key properties of 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one has a molecular weight of 351.51 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is sourced from PubChem (CID 161225181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).