bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate

C20H30N2O4S2+2 — CID 10032494

IUPACbis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
SMILESCC[n+]1csc(CCOC(=O)CCC(=O)OCCc2sc[n+](CC)c2C)c1C
InChIInChI=1S/C20H30N2O4S2/c1-5-21-13-27-17(15(21)3)9-11-25-19(23)7-8-20(24)26-12-10-18-16(4)22(6-2)14-28-18/h13-14H,5-12H2,1-4H3/q+2
InChIKeyYPFSPKXISKTKPY-UHFFFAOYSA-N
MW426.60 g/mol
LogP2.69
Rot. Bonds11

About bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate

bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate (PubChem CID 10032494) has the molecular formula C20H30N2O4S2+2 and a molecular weight of 426.60 g/mol. Its IUPAC name is bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate.

Molecular Properties

Compound Namebis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
PubChem CID10032494
Molecular FormulaC20H30N2O4S2+2
Molecular Weight426.60 g/mol
Exact Mass426.16
IUPAC Namebis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
SMILESCC[n+]1csc(CCOC(=O)CCC(=O)OCCc2sc[n+](CC)c2C)c1C
InChIInChI=1S/C20H30N2O4S2/c1-5-21-13-27-17(15(21)3)9-11-25-19(23)7-8-20(24)26-12-10-18-16(4)22(6-2)14-28-18/h13-14H,5-12H2,1-4H3/q+2
InChIKeyYPFSPKXISKTKPY-UHFFFAOYSA-N
XLogP2.69
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 11586104
bis[2-[4-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl] hexanedioate dibromide
CID 10328296
bis[2-(4-methyl-3-octadecyl-1,3-thiazol-3-ium-5-yl)ethyl] benzene-1,4-dicarboxylate
CID 101110761
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-[(4S)-4-amino-5-[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy]-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 56978911
dihexadecyl (2R)-2-[[2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]acetyl]amino]pentanedioate
CID 10952977
2-(3-acetamido-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate
CID 22734946
5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide
CID 11228119
2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 7330124
2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate
CID 3137536
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)acetate
CID 2852266
propyl 3-hydroxypropanoate
CID 12778693

Frequently Asked Questions

What is the IUPAC name of bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
The IUPAC name of bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate (CID 10032494) is bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate.
What is the SMILES notation for bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
The canonical SMILES for bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate is CC[n+]1csc(CCOC(=O)CCC(=O)OCCc2sc[n+](CC)c2C)c1C.
What is the InChIKey of bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
The InChIKey is YPFSPKXISKTKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S2/c1-5-21-13-27-17(15(21)3)9-11-25-19(23)7-8-20(24)26-12-10-18-16(4)22(6-2)14-28-18/h13-14H,5-12H2,1-4H3/q+2.
What are the key properties of bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate?
bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate has a molecular weight of 426.60 g/mol, XLogP of 2.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate is sourced from PubChem (CID 10032494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).