methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone

C19H16N2O3S4 — CID 159966886

IUPACmethanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone
SMILESCOc1ccc(C(C)=O)c2scnc12.COc1cccc2scnc12.S=C=S
InChIInChI=1S/C10H9NO2S.C8H7NOS.CS2/c1-6(12)7-3-4-8(13-2)9-10(7)14-5-11-9;1-10-6-3-2-4-7-8(6)9-5-11-7;2-1-3/h3-5H,1-2H3;2-5H,1H3;
InChIKeyOEAWOLVHRBALHW-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.83
Rot. Bonds3

About methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone

methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone (PubChem CID 159966886) has the molecular formula C19H16N2O3S4 and a molecular weight of 448.62 g/mol. Its IUPAC name is methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone.

Molecular Properties

Compound Namemethanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone
PubChem CID159966886
Molecular FormulaC19H16N2O3S4
Molecular Weight448.62 g/mol
Exact Mass448.00
IUPAC Namemethanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone
SMILESCOc1ccc(C(C)=O)c2scnc12.COc1cccc2scnc12.S=C=S
InChIInChI=1S/C10H9NO2S.C8H7NOS.CS2/c1-6(12)7-3-4-8(13-2)9-10(7)14-5-11-9;1-10-6-3-2-4-7-8(6)9-5-11-7;2-1-3/h3-5H,1-2H3;2-5H,1H3;
InChIKeyOEAWOLVHRBALHW-UHFFFAOYSA-N
XLogP5.83
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-4-yloxy)propanoic acid
CID 82190108
methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate
CID 117319556
N-(1,3-benzothiazol-6-yl)-2,3-dimethoxybenzamide
CID 18585483
4-hexoxy-1,3-benzothiazole
CID 54068927
2-(1,3-benzothiazol-4-yloxy)propanedinitrile
CID 119083899
1-(4-methoxy-1,3-benzoxazol-7-yl)ethanone
CID 138489181
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
2-amino-N-(1,3-benzothiazol-6-yl)-6-methoxybenzamide
CID 107802446
1-(3-acetyl-2-amino-4-methoxyphenyl)ethanone
CID 151811277
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-[2-(difluoromethyl)-3-methoxyphenyl]ethanone
CID 84669251
1-(8-methoxy-2-methylquinolin-5-yl)ethanone
CID 82576162

Frequently Asked Questions

What is the IUPAC name of methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone?
The IUPAC name of methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone (CID 159966886) is methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone.
What is the SMILES notation for methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone?
The canonical SMILES for methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone is COc1ccc(C(C)=O)c2scnc12.COc1cccc2scnc12.S=C=S.
What is the InChIKey of methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone?
The InChIKey is OEAWOLVHRBALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S.C8H7NOS.CS2/c1-6(12)7-3-4-8(13-2)9-10(7)14-5-11-9;1-10-6-3-2-4-7-8(6)9-5-11-7;2-1-3/h3-5H,1-2H3;2-5H,1H3;.
What are the key properties of methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone?
methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone has a molecular weight of 448.62 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanedithione;4-methoxy-1,3-benzothiazole;1-(4-methoxy-1,3-benzothiazol-7-yl)ethanone is sourced from PubChem (CID 159966886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).