9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one

C109H122ClN5O7S5 — CID 159612058

IUPAC9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2ccc(C)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccc(Cl)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccc(OC)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccc2C)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccc2OC)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/2C22H25NO2S.2C22H25NOS.C21H22ClNOS/c1-5-22(15-6-8-16(25-4)9-7-15)19-14(10-17-20(22)26-13-23-17)11-21(2,3)12-18(19)24;1-5-22(15-8-6-7-9-18(15)25-4)19-14(10-16-20(22)26-13-23-16)11-21(2,3)12-17(19)24;1-5-22(16-8-6-14(2)7-9-16)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;1-5-22(16-9-7-6-8-14(16)2)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;1-4-21(14-5-7-15(22)8-6-14)18-13(9-16-19(21)25-12-23-16)10-20(2,3)11-17(18)24/h2*6-9,13H,5,10-12H2,1-4H3;2*6-9,13H,5,10-12H2,1-4H3;5-8,12H,4,9-11H2,1-3H3
InChIKeyMMUZQKXTULEGJG-UHFFFAOYSA-N
MW1809.99 g/mol
LogP26.69
Rot. Bonds12

About 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one

9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one (PubChem CID 159612058) has the molecular formula C109H122ClN5O7S5 and a molecular weight of 1809.99 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one.

Molecular Properties

Compound Name9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
PubChem CID159612058
Molecular FormulaC109H122ClN5O7S5
Molecular Weight1809.99 g/mol
Exact Mass1807.76
IUPAC Name9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one
SMILESCCC1(c2ccc(C)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccc(Cl)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccc(OC)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccc2C)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccc2OC)C2=C(Cc3ncsc31)CC(C)(C)CC2=O
InChIInChI=1S/2C22H25NO2S.2C22H25NOS.C21H22ClNOS/c1-5-22(15-6-8-16(25-4)9-7-15)19-14(10-17-20(22)26-13-23-17)11-21(2,3)12-18(19)24;1-5-22(15-8-6-7-9-18(15)25-4)19-14(10-16-20(22)26-13-23-16)11-21(2,3)12-17(19)24;1-5-22(16-8-6-14(2)7-9-16)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;1-5-22(16-9-7-6-8-14(16)2)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;1-4-21(14-5-7-15(22)8-6-14)18-13(9-16-19(21)25-12-23-16)10-20(2,3)11-17(18)24/h2*6-9,13H,5,10-12H2,1-4H3;2*6-9,13H,5,10-12H2,1-4H3;5-8,12H,4,9-11H2,1-3H3
InChIKeyMMUZQKXTULEGJG-UHFFFAOYSA-N
XLogP26.69
TPSA168.26 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.99
LogP ≤ 526.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-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 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The IUPAC name of 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one (CID 159612058) is 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one.
What is the SMILES notation for 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The canonical SMILES for 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one is CCC1(c2ccc(C)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccc(Cl)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccc(OC)cc2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccc2C)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccc2OC)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.
What is the InChIKey of 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
The InChIKey is MMUZQKXTULEGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25NO2S.2C22H25NOS.C21H22ClNOS/c1-5-22(15-6-8-16(25-4)9-7-15)19-14(10-17-20(22)26-13-23-17)11-21(2,3)12-18(19)24;1-5-22(15-8-6-7-9-18(15)25-4)19-14(10-16-20(22)26-13-23-16)11-21(2,3)12-17(19)24;1-5-22(16-8-6-14(2)7-9-16)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;1-5-22(16-9-7-6-8-14(16)2)19-15(10-17-20(22)25-13-23-17)11-21(3,4)12-18(19)24;1-4-21(14-5-7-15(22)8-6-14)18-13(9-16-19(21)25-12-23-16)10-20(2,3)11-17(18)24/h2*6-9,13H,5,10-12H2,1-4H3;2*6-9,13H,5,10-12H2,1-4H3;5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one?
9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one has a molecular weight of 1809.99 g/mol, XLogP of 26.69, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-9-ethyl-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(2-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-6,6-dimethyl-9-(4-methylphenyl)-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(2-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one;9-ethyl-9-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-benzo[f][1,3]benzothiazol-8-one is sourced from PubChem (CID 159612058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).