2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate

C8H13NO2S2 — CID 141008123

IUPAC2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate
SMILESCCSCCOC(=O)N1C=CSC1
InChIInChI=1S/C8H13NO2S2/c1-2-12-6-4-11-8(10)9-3-5-13-7-9/h3,5H,2,4,6-7H2,1H3
InChIKeyMIVXOXUHOSRTSR-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.35
Rot. Bonds4

About 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate

2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate (PubChem CID 141008123) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate
PubChem CID141008123
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate
SMILESCCSCCOC(=O)N1C=CSC1
InChIInChI=1S/C8H13NO2S2/c1-2-12-6-4-11-8(10)9-3-5-13-7-9/h3,5H,2,4,6-7H2,1H3
InChIKeyMIVXOXUHOSRTSR-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate
CID 67377847
ethyl 2-methyl-2H-1,3-thiazole-3-carboxylate
CID 69174231
ethyl 2H-1,3-thiazole-3-carboxylate
CID 70119022
Ethyl 1,4-thiazine-4-carboxylate
CID 70183517
2-methoxyethyl 2H-1,3-thiazole-3-carboxylate
CID 141008097
but-2-ynyl 2H-1,3-thiazole-3-carboxylate
CID 141008124
2-(2-methoxyethoxy)ethyl 2H-1,3-thiazole-3-carboxylate
CID 141008136
Propyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096501
Butyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096503
2-Methylpropyl 2-sulfanylidene-1,3-thiazole-3-carboxylate
CID 141096506
ethyl 2H-1,3-thiazole-3-carboxylate;hydrochloride
CID 174466202
ethyl 2H-1,3-thiazole-3-carboxylate;dihydrochloride
CID 174512490

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate (CID 141008123) is 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate is CCSCCOC(=O)N1C=CSC1.
What is the InChIKey of 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate?
The InChIKey is MIVXOXUHOSRTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-2-12-6-4-11-8(10)9-3-5-13-7-9/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate?
2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate has a molecular weight of 219.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 2H-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 141008123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).