bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane

C69H100Br5I3N12O20S7 — CID 158560041

IUPACbis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane
SMILESCC.CCC.CCC.CCO.CCSCC.CI.CI.CI.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CO.O=C1CN(c2ccccc2)S(=O)(=O)N1.O=C1CN(c2ccccc2Br)S(=O)(=O)N1.O=C1CN(c2ccccc2Br)S(=O)(=O)N1
InChIInChI=1S/3C9H9BrN2O3S.2C8H7BrN2O3S.C8H8N2O3S.C4H10S.2C3H8.C2H6O.C2H6.3CH3I.CH4O/c3*1-11-9(13)6-12(16(11,14)15)8-5-3-2-4-7(8)10;2*9-6-3-1-2-4-7(6)11-5-8(12)10-15(11,13)14;11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7;1-3-5-4-2;2*1-3-2;1-2-3;5*1-2/h3*2-5H,6H2,1H3;2*1-4H,5H2,(H,10,12);1-5H,6H2,(H,9,11);3-4H2,1-2H3;2*3H2,1-2H3;3H,2H2,1H3;1-2H3;3*1H3;2H,1H3
InChIKeyHQTPEWRWIOCIAB-UHFFFAOYSA-N
MW2422.32 g/mol
LogP12.42
Rot. Bonds8

About bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane

bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane (PubChem CID 158560041) has the molecular formula C69H100Br5I3N12O20S7 and a molecular weight of 2422.32 g/mol. Its IUPAC name is bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane.

Molecular Properties

Compound Namebis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane
PubChem CID158560041
Molecular FormulaC69H100Br5I3N12O20S7
Molecular Weight2422.32 g/mol
Exact Mass2415.83
IUPAC Namebis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane
SMILESCC.CCC.CCC.CCO.CCSCC.CI.CI.CI.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CO.O=C1CN(c2ccccc2)S(=O)(=O)N1.O=C1CN(c2ccccc2Br)S(=O)(=O)N1.O=C1CN(c2ccccc2Br)S(=O)(=O)N1
InChIInChI=1S/3C9H9BrN2O3S.2C8H7BrN2O3S.C8H8N2O3S.C4H10S.2C3H8.C2H6O.C2H6.3CH3I.CH4O/c3*1-11-9(13)6-12(16(11,14)15)8-5-3-2-4-7(8)10;2*9-6-3-1-2-4-7(6)11-5-8(12)10-15(11,13)14;11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7;1-3-5-4-2;2*1-3-2;1-2-3;5*1-2/h3*2-5H,6H2,1H3;2*1-4H,5H2,(H,10,12);1-5H,6H2,(H,9,11);3-4H2,1-2H3;2*3H2,1-2H3;3H,2H2,1H3;1-2H3;3*1H3;2H,1H3
InChIKeyHQTPEWRWIOCIAB-UHFFFAOYSA-N
XLogP12.42
TPSA412.97 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002422.32
LogP ≤ 512.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane with MolForge

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Related Compounds

5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one;ethanol
CID 90839862
5-[2-hydroxy-4-(2-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970105
2-(2-bromophenyl)-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 117026585
5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 161261359
5-[4-(2-benzoylbutyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69091280
carbanide;5-(2,4-dimethylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-(2,4-dimethylphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one;5-(2-hydroxy-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-(4-iodo-2-methylphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one;iodozinc(1+)
CID 158070355
5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159006147
5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
5-[2-Benzyloxy-4-(2-methyl-3-oxo-pentyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 69001892
5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69003223
2-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinane-4-carboxylic acid
CID 84610228
5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171351142

Frequently Asked Questions

What is the IUPAC name of bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane?
The IUPAC name of bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane (CID 158560041) is bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane.
What is the SMILES notation for bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane?
The canonical SMILES for bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane is CC.CCC.CCC.CCO.CCSCC.CI.CI.CI.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CN1C(=O)CN(c2ccccc2Br)S1(=O)=O.CO.O=C1CN(c2ccccc2)S(=O)(=O)N1.O=C1CN(c2ccccc2Br)S(=O)(=O)N1.O=C1CN(c2ccccc2Br)S(=O)(=O)N1.
What is the InChIKey of bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane?
The InChIKey is HQTPEWRWIOCIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H9BrN2O3S.2C8H7BrN2O3S.C8H8N2O3S.C4H10S.2C3H8.C2H6O.C2H6.3CH3I.CH4O/c3*1-11-9(13)6-12(16(11,14)15)8-5-3-2-4-7(8)10;2*9-6-3-1-2-4-7(6)11-5-8(12)10-15(11,13)14;11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7;1-3-5-4-2;2*1-3-2;1-2-3;5*1-2/h3*2-5H,6H2,1H3;2*1-4H,5H2,(H,10,12);1-5H,6H2,(H,9,11);3-4H2,1-2H3;2*3H2,1-2H3;3H,2H2,1H3;1-2H3;3*1H3;2H,1H3.
What are the key properties of bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane?
bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane has a molecular weight of 2422.32 g/mol, XLogP of 12.42, 8 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(2-bromophenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one);tris(5-(2-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one);1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one;ethane;ethanol;ethylsulfanylethane;iodomethane;methanol;propane is sourced from PubChem (CID 158560041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).