9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one

C21H21NOS — CID 159407501

IUPAC9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
SMILESCCC1(c2ccccc2)C2=C(Cc3ncsc31)CC1(CC1)CC2=O
InChIInChI=1S/C21H21NOS/c1-2-21(15-6-4-3-5-7-15)18-14(10-16-19(21)24-13-22-16)11-20(8-9-20)12-17(18)23/h3-7,13H,2,8-12H2,1H3
InChIKeyAJUKEIOZSIPGOT-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.84
Rot. Bonds2

About 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-6,1'-cyclopropane]-8-one (PubChem CID 159407501) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one.

Molecular Properties

Compound Name9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
PubChem CID159407501
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
SMILESCCC1(c2ccccc2)C2=C(Cc3ncsc31)CC1(CC1)CC2=O
InChIInChI=1S/C21H21NOS/c1-2-21(15-6-4-3-5-7-15)18-14(10-16-19(21)24-13-22-16)11-20(8-9-20)12-17(18)23/h3-7,13H,2,8-12H2,1H3
InChIKeyAJUKEIOZSIPGOT-UHFFFAOYSA-N
XLogP4.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one with MolForge

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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-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 161225181
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-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 165022617
(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
9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 157159619
(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 157334025
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
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
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one?
The IUPAC name of 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one (CID 159407501) is 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one.
What is the SMILES notation for 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one?
The canonical SMILES for 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one is CCC1(c2ccccc2)C2=C(Cc3ncsc31)CC1(CC1)CC2=O.
What is the InChIKey of 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one?
The InChIKey is AJUKEIOZSIPGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS/c1-2-21(15-6-4-3-5-7-15)18-14(10-16-19(21)24-13-22-16)11-20(8-9-20)12-17(18)23/h3-7,13H,2,8-12H2,1H3.
What are the key properties of 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-6,1'-cyclopropane]-8-one has a molecular weight of 335.47 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one is sourced from PubChem (CID 159407501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).