5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid

C9H7N3O5S2 — CID 174961425

IUPAC5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(NS(=O)(=O)O)sc1-c1cccnc1
InChIInChI=1S/C9H7N3O5S2/c13-8(14)6-7(5-2-1-3-10-4-5)18-9(11-6)12-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyLLOVLMYLZOTEMI-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.12
Rot. Bonds4

About 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid

5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 174961425) has the molecular formula C9H7N3O5S2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid
PubChem CID174961425
Molecular FormulaC9H7N3O5S2
Molecular Weight301.31 g/mol
Exact Mass300.98
IUPAC Name5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(NS(=O)(=O)O)sc1-c1cccnc1
InChIInChI=1S/C9H7N3O5S2/c13-8(14)6-7(5-2-1-3-10-4-5)18-9(11-6)12-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyLLOVLMYLZOTEMI-UHFFFAOYSA-N
XLogP1.12
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-5-pyridin-3-yl-1,3-thiazol-2-yl)methanesulfonamide
CID 110665959
4-ethyl-N-(4-methyl-5-pyridin-3-yl-1,3-thiazol-2-yl)benzenesulfonamide
CID 110665972
4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 73012806
N-[4-(3,5-dimethylphenyl)-5-pyridin-3-yl-1,3-thiazol-2-yl]acetamide
CID 22993732
2-[(3-methylpyridine-4-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 87769243
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-pyridin-3-ylbenzenesulfonamide
CID 110454451
5-methyl-2-(1-pyridin-3-ylethylamino)-1,3-thiazole-4-carboxylic acid
CID 115423528
2-acetamido-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 89410381
5-pyridin-3-yl-1,3-oxazole-4-carboxylic acid
CID 28875589
5-pyridin-3-yl-1-benzothiophene-2-carboxylic acid
CID 59335660
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
4-methyl-5-pyridin-3-yl-1,3-thiazole-2-carbonitrile
CID 165447959

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid (CID 174961425) is 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(NS(=O)(=O)O)sc1-c1cccnc1.
What is the InChIKey of 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LLOVLMYLZOTEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5S2/c13-8(14)6-7(5-2-1-3-10-4-5)18-9(11-6)12-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid?
5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-2-(sulfoamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174961425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).