2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium

C9H18N2O2S — CID 10465981

IUPAC2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])CC1=NCCS1
InChIInChI=1S/C5H7NO2S.C4H12N/c7-5(8)3-4-6-1-2-9-4;1-5(2,3)4/h1-3H2,(H,7,8);1-4H3/q;+1/p-1
InChIKeyJKYCRGKDPAUFTD-UHFFFAOYSA-M
MW218.32 g/mol
LogP-0.41
Rot. Bonds2

About 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium

2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium (PubChem CID 10465981) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
PubChem CID10465981
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])CC1=NCCS1
InChIInChI=1S/C5H7NO2S.C4H12N/c7-5(8)3-4-6-1-2-9-4;1-5(2,3)4/h1-3H2,(H,7,8);1-4H3/q;+1/p-1
InChIKeyJKYCRGKDPAUFTD-UHFFFAOYSA-M
XLogP-0.41
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Thiazoline-2-acetic acid methyl ester
CID 12381432
2-(4-Chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
CID 10422361
2-(5-Butyl-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
CID 10446051
Sodium 2-[4-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate
CID 23669652
Sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate
CID 23670204
methyl 2-(3,4-dihydro-2H-pyrrol-5-ylsulfanyl)propanoate
CID 85957292

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium (CID 10465981) is 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium is C[N+](C)(C)C.O=C([O-])CC1=NCCS1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
The InChIKey is JKYCRGKDPAUFTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO2S.C4H12N/c7-5(8)3-4-6-1-2-9-4;1-5(2,3)4/h1-3H2,(H,7,8);1-4H3/q;+1/p-1.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium has a molecular weight of 218.32 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium is sourced from PubChem (CID 10465981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).