2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid

C7H7NO4S2 — CID 14415208

IUPAC2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C7H7NO4S2/c9-5(10)1-2-13-7-8-4(3-14-7)6(11)12/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyBHUGXTXPEJRRHI-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.41
Rot. Bonds5

About 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid

2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 14415208) has the molecular formula C7H7NO4S2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid
PubChem CID14415208
Molecular FormulaC7H7NO4S2
Molecular Weight233.27 g/mol
Exact Mass232.98
IUPAC Name2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C7H7NO4S2/c9-5(10)1-2-13-7-8-4(3-14-7)6(11)12/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyBHUGXTXPEJRRHI-UHFFFAOYSA-N
XLogP1.41
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid (CID 14415208) is 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid is O=C(O)CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BHUGXTXPEJRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S2/c9-5(10)1-2-13-7-8-4(3-14-7)6(11)12/h3H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid?
2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfanyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 14415208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).