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

C9H17ClN2O2S — CID 10422361

IUPAC2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])CC1=NC(Cl)CS1
InChIInChI=1S/C5H6ClNO2S.C4H12N/c6-3-2-10-4(7-3)1-5(8)9;1-5(2,3)4/h3H,1-2H2,(H,8,9);1-4H3/q;+1/p-1
InChIKeyUBKLEFNZUYOHMX-UHFFFAOYSA-M
MW252.77 g/mol
LogP0.16
Rot. Bonds2

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

2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium (PubChem CID 10422361) has the molecular formula C9H17ClN2O2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium.

Molecular Properties

Compound Name2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
PubChem CID10422361
Molecular FormulaC9H17ClN2O2S
Molecular Weight252.77 g/mol
Exact Mass252.07
IUPAC Name2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])CC1=NC(Cl)CS1
InChIInChI=1S/C5H6ClNO2S.C4H12N/c6-3-2-10-4(7-3)1-5(8)9;1-5(2,3)4/h3H,1-2H2,(H,8,9);1-4H3/q;+1/p-1
InChIKeyUBKLEFNZUYOHMX-UHFFFAOYSA-M
XLogP0.16
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
The IUPAC name of 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium (CID 10422361) is 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium.
What is the SMILES notation for 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
The canonical SMILES for 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium is C[N+](C)(C)C.O=C([O-])CC1=NC(Cl)CS1.
What is the InChIKey of 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
The InChIKey is UBKLEFNZUYOHMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6ClNO2S.C4H12N/c6-3-2-10-4(7-3)1-5(8)9;1-5(2,3)4/h3H,1-2H2,(H,8,9);1-4H3/q;+1/p-1.
What are the key properties of 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium?
2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium has a molecular weight of 252.77 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-4,5-dihydro-1,3-thiazol-2-yl)acetate;tetramethylazanium is sourced from PubChem (CID 10422361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).