1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane

C51H51N5O4S5 — CID 158360396

IUPAC1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane
SMILESC.CC(=O)C1CSC(c2nc3ccc4ccccc4c3s2)=N1.CC(C)OC(OC(C)C)C1CSC(c2nc3ccc4cc(O)ccc4c3s2)=N1.Cc1ccc2c(ccc3nc(C)sc32)c1
InChIInChI=1S/C21H24N2O3S2.C16H12N2OS2.C13H11NS.CH4/c1-11(2)25-21(26-12(3)4)17-10-27-19(23-17)20-22-16-8-5-13-9-14(24)6-7-15(13)18(16)28-20;1-9(19)13-8-20-15(18-13)16-17-12-7-6-10-4-2-3-5-11(10)14(12)21-16;1-8-3-5-11-10(7-8)4-6-12-13(11)15-9(2)14-12;/h5-9,11-12,17,21,24H,10H2,1-4H3;2-7,13H,8H2,1H3;3-7H,1-2H3;1H4
InChIKeyGTJXNNVJQOIVTR-UHFFFAOYSA-N
MW958.33 g/mol
LogP13.80
Rot. Bonds8

About 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane

1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane (PubChem CID 158360396) has the molecular formula C51H51N5O4S5 and a molecular weight of 958.33 g/mol. Its IUPAC name is 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane.

Molecular Properties

Compound Name1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane
PubChem CID158360396
Molecular FormulaC51H51N5O4S5
Molecular Weight958.33 g/mol
Exact Mass957.25
IUPAC Name1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane
SMILESC.CC(=O)C1CSC(c2nc3ccc4ccccc4c3s2)=N1.CC(C)OC(OC(C)C)C1CSC(c2nc3ccc4cc(O)ccc4c3s2)=N1.Cc1ccc2c(ccc3nc(C)sc32)c1
InChIInChI=1S/C21H24N2O3S2.C16H12N2OS2.C13H11NS.CH4/c1-11(2)25-21(26-12(3)4)17-10-27-19(23-17)20-22-16-8-5-13-9-14(24)6-7-15(13)18(16)28-20;1-9(19)13-8-20-15(18-13)16-17-12-7-6-10-4-2-3-5-11(10)14(12)21-16;1-8-3-5-11-10(7-8)4-6-12-13(11)15-9(2)14-12;/h5-9,11-12,17,21,24H,10H2,1-4H3;2-7,13H,8H2,1H3;3-7H,1-2H3;1H4
InChIKeyGTJXNNVJQOIVTR-UHFFFAOYSA-N
XLogP13.80
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.33
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane?
The IUPAC name of 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane (CID 158360396) is 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane.
What is the SMILES notation for 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane?
The canonical SMILES for 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane is C.CC(=O)C1CSC(c2nc3ccc4ccccc4c3s2)=N1.CC(C)OC(OC(C)C)C1CSC(c2nc3ccc4cc(O)ccc4c3s2)=N1.Cc1ccc2c(ccc3nc(C)sc32)c1.
What is the InChIKey of 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane?
The InChIKey is GTJXNNVJQOIVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2.C16H12N2OS2.C13H11NS.CH4/c1-11(2)25-21(26-12(3)4)17-10-27-19(23-17)20-22-16-8-5-13-9-14(24)6-7-15(13)18(16)28-20;1-9(19)13-8-20-15(18-13)16-17-12-7-6-10-4-2-3-5-11(10)14(12)21-16;1-8-3-5-11-10(7-8)4-6-12-13(11)15-9(2)14-12;/h5-9,11-12,17,21,24H,10H2,1-4H3;2-7,13H,8H2,1H3;3-7H,1-2H3;1H4.
What are the key properties of 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane?
1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane has a molecular weight of 958.33 g/mol, XLogP of 13.80, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzo[g][1,3]benzothiazol-2-yl-4,5-dihydro-1,3-thiazol-4-yl)ethanone;2,7-dimethylbenzo[g][1,3]benzothiazole;2-[4-[di(propan-2-yloxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]benzo[g][1,3]benzothiazol-7-ol;methane is sourced from PubChem (CID 158360396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).