2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

C13H13NO4S — CID 114899482

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-13(11(15)16,12(17)18-2)7-10-14-8-5-3-4-6-9(8)19-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIXYOANFJUOWZAP-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.10
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899482) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899482
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-13(11(15)16,12(17)18-2)7-10-14-8-5-3-4-6-9(8)19-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIXYOANFJUOWZAP-UHFFFAOYSA-N
XLogP2.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899482) is 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is IXYOANFJUOWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-13(11(15)16,12(17)18-2)7-10-14-8-5-3-4-6-9(8)19-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).