5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid

C11H10N2O7S3 — CID 174798102

IUPAC5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1N(c1scnc1C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H10N2O7S3/c1-22(16,17)8-5-3-2-4-7(8)13(23(18,19)20)10-9(11(14)15)12-6-21-10/h2-6H,1H3,(H,14,15)(H,18,19,20)
InChIKeyYKHWPFIIVKUOCM-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.19
Rot. Bonds5

About 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid

5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 174798102) has the molecular formula C11H10N2O7S3 and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID174798102
Molecular FormulaC11H10N2O7S3
Molecular Weight378.41 g/mol
Exact Mass377.97
IUPAC Name5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1N(c1scnc1C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H10N2O7S3/c1-22(16,17)8-5-3-2-4-7(8)13(23(18,19)20)10-9(11(14)15)12-6-21-10/h2-6H,1H3,(H,14,15)(H,18,19,20)
InChIKeyYKHWPFIIVKUOCM-UHFFFAOYSA-N
XLogP1.19
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid (CID 174798102) is 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)c1ccccc1N(c1scnc1C(=O)O)S(=O)(=O)O.
What is the InChIKey of 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YKHWPFIIVKUOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O7S3/c1-22(16,17)8-5-3-2-4-7(8)13(23(18,19)20)10-9(11(14)15)12-6-21-10/h2-6H,1H3,(H,14,15)(H,18,19,20).
What are the key properties of 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid?
5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174798102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).