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

C113H132N8O6S8 — CID 163528918

IUPAC2-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
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3C23CCCCC3)C1.CCC1(CC)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccn2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2cccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2nccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.[2H]c1nc2c(s1)C(CC)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C21H23NOS.C20H22N2OS.C19H21NOS2.C18H20N2OS2.C18H23NOS.C17H23NOS/c1-4-21(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;1-4-20(16-7-5-6-8-21-16)17-13(9-14-18(20)24-12-22-14)10-19(2,3)11-15(17)23;1-4-19(15-6-5-7-22-15)16-12(8-13-17(19)23-11-20-13)9-18(2,3)10-14(16)21;1-4-18(16-19-5-6-22-16)14-11(7-12-15(18)23-10-20-12)8-17(2,3)9-13(14)21;1-17(2)9-12-8-13-16(21-11-19-13)18(6-4-3-5-7-18)15(12)14(20)10-17;1-5-17(6-2)14-11(7-12-15(17)20-10-18-12)8-16(3,4)9-13(14)19/h5-9,13H,4,10-12H2,1-3H3;5-8,12H,4,9-11H2,1-3H3;5-7,11H,4,8-10H2,1-3H3;5-6,10H,4,7-9H2,1-3H3;11H,3-10H2,1-2H3;10H,5-9H2,1-4H3/i13D;;;;;
InChIKeyDRFDPGILKDPACN-RUDYSEMTSA-N
MW1955.89 g/mol
LogP28.27
Rot. Bonds10

About 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

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 (PubChem CID 163528918) has the molecular formula C113H132N8O6S8 and a molecular weight of 1955.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163528918
Molecular FormulaC113H132N8O6S8
Molecular Weight1955.89 g/mol
Exact Mass1953.81
IUPAC Name2-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
SMILESCC1(C)CC(=O)C2=C(Cc3ncsc3C23CCCCC3)C1.CCC1(CC)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccn2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2cccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2nccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.[2H]c1nc2c(s1)C(CC)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C21H23NOS.C20H22N2OS.C19H21NOS2.C18H20N2OS2.C18H23NOS.C17H23NOS/c1-4-21(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;1-4-20(16-7-5-6-8-21-16)17-13(9-14-18(20)24-12-22-14)10-19(2,3)11-15(17)23;1-4-19(15-6-5-7-22-15)16-12(8-13-17(19)23-11-20-13)9-18(2,3)10-14(16)21;1-4-18(16-19-5-6-22-16)14-11(7-12-15(18)23-10-20-12)8-17(2,3)9-13(14)21;1-17(2)9-12-8-13-16(21-11-19-13)18(6-4-3-5-7-18)15(12)14(20)10-17;1-5-17(6-2)14-11(7-12-15(17)20-10-18-12)8-16(3,4)9-13(14)19/h5-9,13H,4,10-12H2,1-3H3;5-8,12H,4,9-11H2,1-3H3;5-7,11H,4,8-10H2,1-3H3;5-6,10H,4,7-9H2,1-3H3;11H,3-10H2,1-2H3;10H,5-9H2,1-4H3/i13D;;;;;
InChIKeyDRFDPGILKDPACN-RUDYSEMTSA-N
XLogP28.27
TPSA205.54 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.89
LogP ≤ 528.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(Cc3ncsc3C23CCCCC3)C1.CCC1(CC)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2ccccn2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2cccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.CCC1(c2nccs2)C2=C(Cc3ncsc31)CC(C)(C)CC2=O.[2H]c1nc2c(s1)C(CC)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.
What is the InChIKey of 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?
The InChIKey is DRFDPGILKDPACN-RUDYSEMTSA-N. The full InChI is InChI=1S/C21H23NOS.C20H22N2OS.C19H21NOS2.C18H20N2OS2.C18H23NOS.C17H23NOS/c1-4-21(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;1-4-20(16-7-5-6-8-21-16)17-13(9-14-18(20)24-12-22-14)10-19(2,3)11-15(17)23;1-4-19(15-6-5-7-22-15)16-12(8-13-17(19)23-11-20-13)9-18(2,3)10-14(16)21;1-4-18(16-19-5-6-22-16)14-11(7-12-15(18)23-10-20-12)8-17(2,3)9-13(14)21;1-17(2)9-12-8-13-16(21-11-19-13)18(6-4-3-5-7-18)15(12)14(20)10-17;1-5-17(6-2)14-11(7-12-15(17)20-10-18-12)8-16(3,4)9-13(14)19/h5-9,13H,4,10-12H2,1-3H3;5-8,12H,4,9-11H2,1-3H3;5-7,11H,4,8-10H2,1-3H3;5-6,10H,4,7-9H2,1-3H3;11H,3-10H2,1-2H3;10H,5-9H2,1-4H3/i13D;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1955.89 g/mol, XLogP of 28.27, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163528918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).