6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

C13H11N3O5S2 — CID 2729306

IUPAC6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)Cc1csc(NC(=O)CSc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C13H11N3O5S2/c17-9(16-13-14-7(5-23-13)4-11(18)19)6-22-10-3-1-2-8(15-10)12(20)21/h1-3,5H,4,6H2,(H,18,19)(H,20,21)(H,14,16,17)
InChIKeyUNXKWVOZOGZUGD-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.59
Rot. Bonds7

About 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid

6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (PubChem CID 2729306) has the molecular formula C13H11N3O5S2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
PubChem CID2729306
Molecular FormulaC13H11N3O5S2
Molecular Weight353.38 g/mol
Exact Mass353.01
IUPAC Name6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
SMILESO=C(O)Cc1csc(NC(=O)CSc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C13H11N3O5S2/c17-9(16-13-14-7(5-23-13)4-11(18)19)6-22-10-3-1-2-8(15-10)12(20)21/h1-3,5H,4,6H2,(H,18,19)(H,20,21)(H,14,16,17)
InChIKeyUNXKWVOZOGZUGD-UHFFFAOYSA-N
XLogP1.59
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid (CID 2729306) is 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is O=C(O)Cc1csc(NC(=O)CSc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is UNXKWVOZOGZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S2/c17-9(16-13-14-7(5-23-13)4-11(18)19)6-22-10-3-1-2-8(15-10)12(20)21/h1-3,5H,4,6H2,(H,18,19)(H,20,21)(H,14,16,17).
What are the key properties of 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid?
6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(carboxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 2729306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).