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'}

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Related Compounds

5-(2-methoxy-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456506
4-carboxy-5-[(1,2-dimethylimidazol-4-yl)-sulfinatoamino]-1,3-thiazole
CID 175456434
5-(2-methoxyphenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
CID 117214754
5-[(2-methoxyphenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567026
5-[(2-methoxyphenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567094
5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
CID 137422182
5-(2-methylsulfonyl-N-sulfoanilino)-1,3-thiazole-4-carboxylic acid
CID 174798102
5-(4-acetamido-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456499
5-(4-cyano-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
CID 175456471
5-[N-methylsulfonyl-2-(2-phenylethenyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 175456518
4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole
CID 175456464
5-[benzyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 174798240

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).