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

C19H21NOS2 — CID 157159619

IUPAC9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2cccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/C19H21NOS2/c1-4-19(15-6-5-7-22-15)16-12(8-13-17(19)23-11-20-13)9-18(2,3)10-14(16)21/h5-7,11H,4,8-10H2,1-3H3
InChIKeyMRLLKAVXQWYAHF-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.14
Rot. Bonds2

About 9-ethyl-6,6-dimethyl-9-thiophen-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 (PubChem CID 157159619) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
PubChem CID157159619
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC Name9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2cccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/C19H21NOS2/c1-4-19(15-6-5-7-22-15)16-12(8-13-17(19)23-11-20-13)9-18(2,3)10-14(16)21/h5-7,11H,4,8-10H2,1-3H3
InChIKeyMRLLKAVXQWYAHF-UHFFFAOYSA-N
XLogP5.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
CID 159407501
6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one
CID 158983321
9-ethyl-2,6,6-trimethyl-9-phenyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
CID 147193418
(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
CID 160696275
(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
9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 161225181
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494
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
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indol-5-one
CID 162259454
(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 157334025

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The IUPAC name of 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one (CID 157159619) is 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The canonical SMILES for 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one is CCC1(c2cccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The InChIKey is MRLLKAVXQWYAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-4-19(15-6-5-7-22-15)16-12(8-13-17(19)23-11-20-13)9-18(2,3)10-14(16)21/h5-7,11H,4,8-10H2,1-3H3.
What are the key properties of 9-ethyl-6,6-dimethyl-9-thiophen-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 has a molecular weight of 343.52 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-9-thiophen-2-yl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one is sourced from PubChem (CID 157159619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).