bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate

C28H36N2O8S5 — CID 139649483

IUPACbis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
SMILESCCOC(=O)C(C)(C)Sc1sc2ccccc2[n+]1C.CCOC(=O)C(C)(C)Sc1sc2ccccc2[n+]1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C14H18NO2S2.H2O4S/c2*1-5-17-12(16)14(2,3)19-13-15(4)10-8-6-7-9-11(10)18-13;1-5(2,3)4/h2*6-9H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyGVALCNBDXXCZSN-UHFFFAOYSA-L
MW688.94 g/mol
LogP4.98
Rot. Bonds8

About bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate

bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate (PubChem CID 139649483) has the molecular formula C28H36N2O8S5 and a molecular weight of 688.94 g/mol. Its IUPAC name is bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate.

Molecular Properties

Compound Namebis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
PubChem CID139649483
Molecular FormulaC28H36N2O8S5
Molecular Weight688.94 g/mol
Exact Mass688.11
IUPAC Namebis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
SMILESCCOC(=O)C(C)(C)Sc1sc2ccccc2[n+]1C.CCOC(=O)C(C)(C)Sc1sc2ccccc2[n+]1C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C14H18NO2S2.H2O4S/c2*1-5-17-12(16)14(2,3)19-13-15(4)10-8-6-7-9-11(10)18-13;1-5(2,3)4/h2*6-9H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyGVALCNBDXXCZSN-UHFFFAOYSA-L
XLogP4.98
TPSA140.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
ethyl 2-(5-chlorothiophen-2-yl)sulfanyl-2-methylpropanoate
CID 11715914
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
2-bromoiodanuidylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139199933
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
CID 3055451
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 2-methyl-2-(1H-pyrrol-3-ylsulfanyl)propanoate
CID 116853901
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate?
The IUPAC name of bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate (CID 139649483) is bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate.
What is the SMILES notation for bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate?
The canonical SMILES for bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate is CCOC(=O)C(C)(C)Sc1sc2ccccc2[n+]1C.CCOC(=O)C(C)(C)Sc1sc2ccccc2[n+]1C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate?
The InChIKey is GVALCNBDXXCZSN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H18NO2S2.H2O4S/c2*1-5-17-12(16)14(2,3)19-13-15(4)10-8-6-7-9-11(10)18-13;1-5(2,3)4/h2*6-9H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate?
bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate has a molecular weight of 688.94 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate is sourced from PubChem (CID 139649483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).