(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-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

C130H144Cl2N6O8S6 — CID 163828350

IUPAC(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-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
SMILESCC[C@@]1(c2cccc(C)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(Cl)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(OC)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(C)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(Cl)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(OC)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/2C22H25NO2S.2C22H25NOS.2C21H22ClNOS/c2*1-5-22(15-7-6-8-16(10-15)25-4)19-14(9-17-20(22)26-13-23-17)11-21(2,3)12-18(19)24;2*1-5-22(16-8-6-7-14(2)9-16)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;2*1-4-21(14-6-5-7-15(22)9-14)18-13(8-16-19(21)25-12-23-16)10-20(2,3)11-17(18)24/h2*6-8,10,13H,5,9,11-12H2,1-4H3;2*6-9,13H,5,10-12H2,1-4H3;2*5-7,9,12H,4,8,10-11H2,1-3H3/t4*22-;2*21-/m101010/s1
InChIKeyOBMNYRFVELRWBO-OWQDAYEZSA-N
MW2181.92 g/mol
LogP32.43
Rot. Bonds14

About (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-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-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-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 (PubChem CID 163828350) has the molecular formula C130H144Cl2N6O8S6 and a molecular weight of 2181.92 g/mol. Its IUPAC name is (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-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.

Molecular Properties

Compound Name(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-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
PubChem CID163828350
Molecular FormulaC130H144Cl2N6O8S6
Molecular Weight2181.92 g/mol
Exact Mass2178.87
IUPAC Name(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-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
SMILESCC[C@@]1(c2cccc(C)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(Cl)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(OC)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(C)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(Cl)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(OC)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/2C22H25NO2S.2C22H25NOS.2C21H22ClNOS/c2*1-5-22(15-7-6-8-16(10-15)25-4)19-14(9-17-20(22)26-13-23-17)11-21(2,3)12-18(19)24;2*1-5-22(16-8-6-7-14(2)9-16)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;2*1-4-21(14-6-5-7-15(22)9-14)18-13(8-16-19(21)25-12-23-16)10-20(2,3)11-17(18)24/h2*6-8,10,13H,5,9,11-12H2,1-4H3;2*6-9,13H,5,10-12H2,1-4H3;2*5-7,9,12H,4,8,10-11H2,1-3H3/t4*22-;2*21-/m101010/s1
InChIKeyOBMNYRFVELRWBO-OWQDAYEZSA-N
XLogP32.43
TPSA198.22 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.92
LogP ≤ 532.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze (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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-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?
The IUPAC name of (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-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 (CID 163828350) is (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-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.
What is the SMILES notation for (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-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?
The canonical SMILES for (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-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 is CC[C@@]1(c2cccc(C)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(Cl)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@@]1(c2cccc(OC)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(C)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(Cl)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2cccc(OC)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.
What is the InChIKey of (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-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?
The InChIKey is OBMNYRFVELRWBO-OWQDAYEZSA-N. The full InChI is InChI=1S/2C22H25NO2S.2C22H25NOS.2C21H22ClNOS/c2*1-5-22(15-7-6-8-16(10-15)25-4)19-14(9-17-20(22)26-13-23-17)11-21(2,3)12-18(19)24;2*1-5-22(16-8-6-7-14(2)9-16)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;2*1-4-21(14-6-5-7-15(22)9-14)18-13(8-16-19(21)25-12-23-16)10-20(2,3)11-17(18)24/h2*6-8,10,13H,5,9,11-12H2,1-4H3;2*6-9,13H,5,10-12H2,1-4H3;2*5-7,9,12H,4,8,10-11H2,1-3H3/t4*22-;2*21-/m101010/s1.
What are the key properties of (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-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-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-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 has a molecular weight of 2181.92 g/mol, XLogP of 32.43, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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-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 is sourced from PubChem (CID 163828350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).