4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid

C19H15NO7S — CID 58283583

IUPAC4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C19H15NO7S/c1-10(20-27-11(2)21)17(22)12-3-6-14(7-4-12)28-16-8-5-13(18(23)24)9-15(16)19(25)26/h3-9H,1-2H3,(H,23,24)(H,25,26)/b20-10+
InChIKeyQFLQKLFNVWIVSS-KEBDBYFISA-N
MW401.40 g/mol
LogP3.36
Rot. Bonds7

About 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid

4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid (PubChem CID 58283583) has the molecular formula C19H15NO7S and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid
PubChem CID58283583
Molecular FormulaC19H15NO7S
Molecular Weight401.40 g/mol
Exact Mass401.06
IUPAC Name4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C19H15NO7S/c1-10(20-27-11(2)21)17(22)12-3-6-14(7-4-12)28-16-8-5-13(18(23)24)9-15(16)19(25)26/h3-9H,1-2H3,(H,23,24)(H,25,26)/b20-10+
InChIKeyQFLQKLFNVWIVSS-KEBDBYFISA-N
XLogP3.36
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid (CID 58283583) is 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid is CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid?
The InChIKey is QFLQKLFNVWIVSS-KEBDBYFISA-N. The full InChI is InChI=1S/C19H15NO7S/c1-10(20-27-11(2)21)17(22)12-3-6-14(7-4-12)28-16-8-5-13(18(23)24)9-15(16)19(25)26/h3-9H,1-2H3,(H,23,24)(H,25,26)/b20-10+.
What are the key properties of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid?
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58283583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).