5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid

C7H7NO3S2 — CID 117218325

IUPAC5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid
SMILESCCSC(=O)c1cc(C(=O)O)ns1
InChIInChI=1S/C7H7NO3S2/c1-2-12-7(11)5-3-4(6(9)10)8-13-5/h3H,2H2,1H3,(H,9,10)
InChIKeyRVEISRFMRPANHF-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.73
Rot. Bonds3

About 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid

5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid (PubChem CID 117218325) has the molecular formula C7H7NO3S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid
PubChem CID117218325
Molecular FormulaC7H7NO3S2
Molecular Weight217.27 g/mol
Exact Mass216.99
IUPAC Name5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid
SMILESCCSC(=O)c1cc(C(=O)O)ns1
InChIInChI=1S/C7H7NO3S2/c1-2-12-7(11)5-3-4(6(9)10)8-13-5/h3H,2H2,1H3,(H,9,10)
InChIKeyRVEISRFMRPANHF-UHFFFAOYSA-N
XLogP1.73
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxycarbonyl-1,2-thiazole-3-carboxylic acid
CID 117218324
3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid
CID 117215251
5-(propan-2-ylcarbamoyl)-1,2-thiazole-3-carboxylic acid
CID 117218326
5-ethoxy-1,2-thiazole-3-carboxylic acid
CID 83619674
3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid
CID 117215058
5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid
CID 117218310
3-(diethylamino)-1,2-thiazole-5-carboxylic acid
CID 96620205
5-nitro-1,2-thiazole-3-carboxylic acid
CID 22019223
3-(aminomethyl)-1,2-thiazole-5-carboxylic acid
CID 83480080
3-(methoxymethyl)-1,2-thiazole-5-carboxylic acid
CID 82372956
2,6-difluoropyrimidine-4-carboxylic acid;hydrochloride
CID 70594117
5-(2-hydroxypropyl)-1,2-oxazole-3-carboxylic acid
CID 123347275

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid?
The IUPAC name of 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid (CID 117218325) is 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid.
What is the SMILES notation for 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid?
The canonical SMILES for 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid is CCSC(=O)c1cc(C(=O)O)ns1.
What is the InChIKey of 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid?
The InChIKey is RVEISRFMRPANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S2/c1-2-12-7(11)5-3-4(6(9)10)8-13-5/h3H,2H2,1H3,(H,9,10).
What are the key properties of 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid?
5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid is sourced from PubChem (CID 117218325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).