(2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid

C11H13N2O6PS — CID 22280362

IUPAC(2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCCOC(=O)c1ccc(OCP(=O)(O)O)c2nc(N)sc12
InChIInChI=1S/C11H13N2O6PS/c1-2-18-10(14)6-3-4-7(19-5-20(15,16)17)8-9(6)21-11(12)13-8/h3-4H,2,5H2,1H3,(H2,12,13)(H2,15,16,17)
InChIKeyUJHNTVBPQKCKOV-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.57
Rot. Bonds5

About (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid

(2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (PubChem CID 22280362) has the molecular formula C11H13N2O6PS and a molecular weight of 332.27 g/mol. Its IUPAC name is (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
PubChem CID22280362
Molecular FormulaC11H13N2O6PS
Molecular Weight332.27 g/mol
Exact Mass332.02
IUPAC Name(2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
SMILESCCOC(=O)c1ccc(OCP(=O)(O)O)c2nc(N)sc12
InChIInChI=1S/C11H13N2O6PS/c1-2-18-10(14)6-3-4-7(19-5-20(15,16)17)8-9(6)21-11(12)13-8/h3-4H,2,5H2,1H3,(H2,12,13)(H2,15,16,17)
InChIKeyUJHNTVBPQKCKOV-UHFFFAOYSA-N
XLogP1.57
TPSA131.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
(2-amino-7-bromo-5-fluoro-1,3-benzothiazol-4-yl)oxymethylphosphonic acid
CID 22280419
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
CID 139067638
ethyl 2-amino-5-(4-methylanilino)-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxylate
CID 101482465
ethyl 2,6-diaminopyridine-3-carboxylate
CID 58784252
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
CID 86609812
ethyl 2-methyl-1,3-benzothiazole-7-carboxylate
CID 135397113
ethyl 6-amino-2-fluoropyridine-3-carboxylate
CID 118545226
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 8-butoxyquinoline-5-carboxylate
CID 96709879
ethyl 4-amino-5,8-dimethoxyquinoline-3-carboxylate
CID 46397829

Frequently Asked Questions

What is the IUPAC name of (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The IUPAC name of (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid (CID 22280362) is (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid.
What is the SMILES notation for (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The canonical SMILES for (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is CCOC(=O)c1ccc(OCP(=O)(O)O)c2nc(N)sc12.
What is the InChIKey of (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
The InChIKey is UJHNTVBPQKCKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2O6PS/c1-2-18-10(14)6-3-4-7(19-5-20(15,16)17)8-9(6)21-11(12)13-8/h3-4H,2,5H2,1H3,(H2,12,13)(H2,15,16,17).
What are the key properties of (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid?
(2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid has a molecular weight of 332.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-7-ethoxycarbonyl-1,3-benzothiazol-4-yl)oxymethylphosphonic acid is sourced from PubChem (CID 22280362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).