5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

C11H10N2O5S2 — CID 175456506

IUPAC5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccccc1N(c1scnc1C(=O)O)S(=O)O
InChIInChI=1S/C11H10N2O5S2/c1-18-8-5-3-2-4-7(8)13(20(16)17)10-9(11(14)15)12-6-19-10/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyONUAMRQFIYKVQZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.12
Rot. Bonds5

About 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 175456506) has the molecular formula C11H10N2O5S2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID175456506
Molecular FormulaC11H10N2O5S2
Molecular Weight314.34 g/mol
Exact Mass314.00
IUPAC Name5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccccc1N(c1scnc1C(=O)O)S(=O)O
InChIInChI=1S/C11H10N2O5S2/c1-18-8-5-3-2-4-7(8)13(20(16)17)10-9(11(14)15)12-6-19-10/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyONUAMRQFIYKVQZ-UHFFFAOYSA-N
XLogP2.12
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (CID 175456506) is 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is COc1ccccc1N(c1scnc1C(=O)O)S(=O)O.
What is the InChIKey of 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ONUAMRQFIYKVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S2/c1-18-8-5-3-2-4-7(8)13(20(16)17)10-9(11(14)15)12-6-19-10/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175456506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).