ethyl 1,3-thiazol-3-ium-3-carboxylate chloride

C6H8ClNO2S — CID 13331870

IUPACethyl 1,3-thiazol-3-ium-3-carboxylate chloride
SMILESCCOC(=O)[n+]1ccsc1.[Cl-]
InChIInChI=1S/C6H8NO2S.ClH/c1-2-9-6(8)7-3-4-10-5-7;/h3-5H,2H2,1H3;1H/q+1;/p-1
InChIKeyNUIVDIDKJPCNEZ-UHFFFAOYSA-M
MW193.66 g/mol
LogP-1.96
Rot. Bonds1

About ethyl 1,3-thiazol-3-ium-3-carboxylate chloride

ethyl 1,3-thiazol-3-ium-3-carboxylate chloride (PubChem CID 13331870) has the molecular formula C6H8ClNO2S and a molecular weight of 193.66 g/mol. Its IUPAC name is ethyl 1,3-thiazol-3-ium-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1,3-thiazol-3-ium-3-carboxylate chloride
PubChem CID13331870
Molecular FormulaC6H8ClNO2S
Molecular Weight193.66 g/mol
Exact Mass193.00
IUPAC Nameethyl 1,3-thiazol-3-ium-3-carboxylate chloride
SMILESCCOC(=O)[n+]1ccsc1.[Cl-]
InChIInChI=1S/C6H8NO2S.ClH/c1-2-9-6(8)7-3-4-10-5-7;/h3-5H,2H2,1H3;1H/q+1;/p-1
InChIKeyNUIVDIDKJPCNEZ-UHFFFAOYSA-M
XLogP-1.96
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.66
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxythiazole
CID 61809
2-Butoxy-1,3-thiazole
CID 22406947
Ethyl [2,2'-bithiazole]-3(2H)-carboxylate
CID 13032472
2-Thiazolol, 2-acetate
CID 53740678
Ethoxyethane;1,3-thiazole
CID 23459377
2-(2-Methoxyethoxy)-1,3-thiazole
CID 45121816
2-Propoxy-1,3-thiazole
CID 59113532
3-(2-Methoxyethyl)-1,3-thiazol-3-ium
CID 66974025
1,3-Thiazol-2-yl propanoate
CID 67258115
3-(Methoxymethyl)-1,3-thiazol-3-ium
CID 68590303
3-(1-Methoxyethyl)-1,3-thiazol-3-ium
CID 68591442
2-Ethoxy-3-methyl-1,3-thiazol-3-ium
CID 68943821

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-thiazol-3-ium-3-carboxylate chloride?
The IUPAC name of ethyl 1,3-thiazol-3-ium-3-carboxylate chloride (CID 13331870) is ethyl 1,3-thiazol-3-ium-3-carboxylate chloride.
What is the SMILES notation for ethyl 1,3-thiazol-3-ium-3-carboxylate chloride?
The canonical SMILES for ethyl 1,3-thiazol-3-ium-3-carboxylate chloride is CCOC(=O)[n+]1ccsc1.[Cl-].
What is the InChIKey of ethyl 1,3-thiazol-3-ium-3-carboxylate chloride?
The InChIKey is NUIVDIDKJPCNEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NO2S.ClH/c1-2-9-6(8)7-3-4-10-5-7;/h3-5H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 1,3-thiazol-3-ium-3-carboxylate chloride?
ethyl 1,3-thiazol-3-ium-3-carboxylate chloride has a molecular weight of 193.66 g/mol, XLogP of -1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-thiazol-3-ium-3-carboxylate chloride is sourced from PubChem (CID 13331870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).