5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

C13H9N3O5S2 — CID 175298288

IUPAC5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(c1ccc2ncccc2c1)S(=O)(=O)O
InChIInChI=1S/C13H9N3O5S2/c17-13(18)11-12(22-7-15-11)16(23(19,20)21)9-3-4-10-8(6-9)2-1-5-14-10/h1-7H,(H,17,18)(H,19,20,21)
InChIKeyZYQQXCJXYOJCTR-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.33
Rot. Bonds4

About 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175298288) has the molecular formula C13H9N3O5S2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID175298288
Molecular FormulaC13H9N3O5S2
Molecular Weight351.37 g/mol
Exact Mass351.00
IUPAC Name5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(c1ccc2ncccc2c1)S(=O)(=O)O
InChIInChI=1S/C13H9N3O5S2/c17-13(18)11-12(22-7-15-11)16(23(19,20)21)9-3-4-10-8(6-9)2-1-5-14-10/h1-7H,(H,17,18)(H,19,20,21)
InChIKeyZYQQXCJXYOJCTR-UHFFFAOYSA-N
XLogP2.33
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;quinoline-6-sulfonic acid
CID 173122364
ethane;quinoline-6-carboxylic acid
CID 91364452
5-quinolin-6-ylthiophene-3-carboxylic acid
CID 81224740
3-(quinolin-6-ylmethoxy)pyridine-2-carboxylic acid
CID 61380083
copper;quinoline;sulfuric acid
CID 174956434
2-(quinolin-6-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697056
carbonic acid;quinoline
CID 23206844
pyridine-2,3-dicarboxylic acid;quinoline
CID 158705620
6-fluoroquinoline-7-carboxylic acid
CID 175475921
ethyl 2-[benzenesulfonyl(quinolin-6-yl)amino]acetate
CID 54114997
1-quinolin-6-ylethenyl trifluoromethanesulfonate
CID 86683105
quinoline-6-sulfonamide
CID 23273907

Frequently Asked Questions

What is the IUPAC name of 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (CID 175298288) is 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1N(c1ccc2ncccc2c1)S(=O)(=O)O.
What is the InChIKey of 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZYQQXCJXYOJCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5S2/c17-13(18)11-12(22-7-15-11)16(23(19,20)21)9-3-4-10-8(6-9)2-1-5-14-10/h1-7H,(H,17,18)(H,19,20,21).
What are the key properties of 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 351.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[quinolin-6-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175298288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).