4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid

C18H16N2O5S — CID 23318276

IUPAC4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(O)c1ccccc1OCc1nc2ccccc2s1
InChIInChI=1S/C18H16N2O5S/c21-17(9-10-18(22)23)20(24)13-6-2-3-7-14(13)25-11-16-19-12-5-1-4-8-15(12)26-16/h1-8,24H,9-11H2,(H,22,23)
InChIKeyMYKCCYKFYVZCPS-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.46
Rot. Bonds7

About 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid

4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid (PubChem CID 23318276) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid
PubChem CID23318276
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(O)c1ccccc1OCc1nc2ccccc2s1
InChIInChI=1S/C18H16N2O5S/c21-17(9-10-18(22)23)20(24)13-6-2-3-7-14(13)25-11-16-19-12-5-1-4-8-15(12)26-16/h1-8,24H,9-11H2,(H,22,23)
InChIKeyMYKCCYKFYVZCPS-UHFFFAOYSA-N
XLogP3.46
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
CID 173264134
2-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanol
CID 107713086
3-amino-4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
CID 104631513
4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
CID 107689778
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
4-(1,3-benzothiazol-2-ylmethoxy)-6-fluoroquinoline-2-carboxylic acid
CID 11233526
2-(1,3-benzothiazol-2-ylmethoxy)benzonitrile
CID 2714599
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
2-(1,3-benzothiazol-2-ylmethoxy)-6-chlorobenzaldehyde
CID 104631097
1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid (CID 23318276) is 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(O)c1ccccc1OCc1nc2ccccc2s1.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid?
The InChIKey is MYKCCYKFYVZCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c21-17(9-10-18(22)23)20(24)13-6-2-3-7-14(13)25-11-16-19-12-5-1-4-8-15(12)26-16/h1-8,24H,9-11H2,(H,22,23).
What are the key properties of 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid?
4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid has a molecular weight of 372.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-ylmethoxy)-N-hydroxyanilino]-4-oxobutanoic acid is sourced from PubChem (CID 23318276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).