4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole

C11H9N2O5S2- — CID 175456505

IUPAC4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole
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)/p-1
InChIKeyONUAMRQFIYKVQZ-UHFFFAOYSA-M
MW313.34 g/mol
LogP1.78
Rot. Bonds5

About 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole

4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole (PubChem CID 175456505) has the molecular formula C11H9N2O5S2- and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole.

Molecular Properties

Compound Name4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole
PubChem CID175456505
Molecular FormulaC11H9N2O5S2-
Molecular Weight313.34 g/mol
Exact Mass313.00
IUPAC Name4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole
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)/p-1
InChIKeyONUAMRQFIYKVQZ-UHFFFAOYSA-M
XLogP1.78
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole?
The IUPAC name of 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole (CID 175456505) is 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole.
What is the SMILES notation for 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole?
The canonical SMILES for 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole is COc1ccccc1N(c1scnc1C(=O)O)S(=O)[O-].
What is the InChIKey of 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole?
The InChIKey is ONUAMRQFIYKVQZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole?
4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole has a molecular weight of 313.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-5-(2-methoxy-N-sulfinatoanilino)-1,3-thiazole is sourced from PubChem (CID 175456505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).