(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;(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-(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

C209H222Cl2F4N10O10S10 — CID 164971530

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-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-(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
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3[C@@]2(C)c2cccc(F)c2)C1.CC1(C)CC(=O)C2=C(Cc3ncsc3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3ncsc3[C@]2(C)c2cccc(F)c2)C1.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(F)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(F)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/2C22H25NOS.2C21H22ClNOS.2C21H22FNOS.C21H23NOS.2C20H20FNOS.C20H21NOS/c2*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;4*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;1-4-21(15-8-6-5-7-9-15)18-14(10-16-19(21)24-13-22-16)11-20(2,3)12-17(18)23;2*1-19(2)9-12-7-15-18(24-11-22-15)20(3,17(12)16(23)10-19)13-5-4-6-14(21)8-13;1-19(2)10-13-9-15-18(23-12-21-15)20(3,17(13)16(22)11-19)14-7-5-4-6-8-14/h2*6-9,13H,5,10-12H2,1-4H3;4*5-7,9,12H,4,8,10-11H2,1-3H3;5-9,13H,4,10-12H2,1-3H3;2*4-6,8,11H,7,9-10H2,1-3H3;4-8,12H,9-11H2,1-3H3/t2*22-;5*21-;3*20-/m1010100100/s1
InChIKeyDEMWIECYVGUHPG-PPIPIWECSA-N
MW3501.70 g/mol
LogP52.12
Rot. Bonds17

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-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-(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

(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;(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-(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 (PubChem CID 164971530) has the molecular formula C209H222Cl2F4N10O10S10 and a molecular weight of 3501.70 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-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-(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.

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-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-(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
PubChem CID164971530
Molecular FormulaC209H222Cl2F4N10O10S10
Molecular Weight3501.70 g/mol
Exact Mass3497.37
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-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-(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
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3[C@@]2(C)c2cccc(F)c2)C1.CC1(C)CC(=O)C2=C(Cc3ncsc3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3ncsc3[C@]2(C)c2cccc(F)c2)C1.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(F)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(F)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/2C22H25NOS.2C21H22ClNOS.2C21H22FNOS.C21H23NOS.2C20H20FNOS.C20H21NOS/c2*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;4*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;1-4-21(15-8-6-5-7-9-15)18-14(10-16-19(21)24-13-22-16)11-20(2,3)12-17(18)23;2*1-19(2)9-12-7-15-18(24-11-22-15)20(3,17(12)16(23)10-19)13-5-4-6-14(21)8-13;1-19(2)10-13-9-15-18(23-12-21-15)20(3,17(13)16(22)11-19)14-7-5-4-6-8-14/h2*6-9,13H,5,10-12H2,1-4H3;4*5-7,9,12H,4,8,10-11H2,1-3H3;5-9,13H,4,10-12H2,1-3H3;2*4-6,8,11H,7,9-10H2,1-3H3;4-8,12H,9-11H2,1-3H3/t2*22-;5*21-;3*20-/m1010100100/s1
InChIKeyDEMWIECYVGUHPG-PPIPIWECSA-N
XLogP52.12
TPSA299.60 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003501.70
LogP ≤ 552.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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-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-(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 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-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-(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?
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-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-(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 (CID 164971530) 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-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-(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.
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-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-(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?
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-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-(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 is CC1(C)CC(=O)C2=C(Cc3ncsc3[C@@]2(C)c2cccc(F)c2)C1.CC1(C)CC(=O)C2=C(Cc3ncsc3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3ncsc3[C@]2(C)c2cccc(F)c2)C1.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(F)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(F)c2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CC[C@]1(c2ccccc2)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-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-(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?
The InChIKey is DEMWIECYVGUHPG-PPIPIWECSA-N. The full InChI is InChI=1S/2C22H25NOS.2C21H22ClNOS.2C21H22FNOS.C21H23NOS.2C20H20FNOS.C20H21NOS/c2*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;4*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;1-4-21(15-8-6-5-7-9-15)18-14(10-16-19(21)24-13-22-16)11-20(2,3)12-17(18)23;2*1-19(2)9-12-7-15-18(24-11-22-15)20(3,17(12)16(23)10-19)13-5-4-6-14(21)8-13;1-19(2)10-13-9-15-18(23-12-21-15)20(3,17(13)16(22)11-19)14-7-5-4-6-8-14/h2*6-9,13H,5,10-12H2,1-4H3;4*5-7,9,12H,4,8,10-11H2,1-3H3;5-9,13H,4,10-12H2,1-3H3;2*4-6,8,11H,7,9-10H2,1-3H3;4-8,12H,9-11H2,1-3H3/t2*22-;5*21-;3*20-/m1010100100/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-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-(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?
(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;(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-(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 has a molecular weight of 3501.70 g/mol, XLogP of 52.12, 17 rotatable bonds, 0 hydrogen bond donors, and 30 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-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-(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 is sourced from PubChem (CID 164971530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).