4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid

C18H15NO5S — CID 58283553

IUPAC4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H15NO5S/c1-11(19-24-12(2)20)17(21)13-3-7-15(8-4-13)25-16-9-5-14(6-10-16)18(22)23/h3-10H,1-2H3,(H,22,23)/b19-11+
InChIKeyYXXPHIZRGOBGOX-YBFXNURJSA-N
MW357.39 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid

4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid (PubChem CID 58283553) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid
PubChem CID58283553
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H15NO5S/c1-11(19-24-12(2)20)17(21)13-3-7-15(8-4-13)25-16-9-5-14(6-10-16)18(22)23/h3-10H,1-2H3,(H,22,23)/b19-11+
InChIKeyYXXPHIZRGOBGOX-YBFXNURJSA-N
XLogP3.66
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]sulfanylbenzoic acid?
The IUPAC name of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid (CID 58283553) is 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid is CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid?
The InChIKey is YXXPHIZRGOBGOX-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-11(19-24-12(2)20)17(21)13-3-7-15(8-4-13)25-16-9-5-14(6-10-16)18(22)23/h3-10H,1-2H3,(H,22,23)/b19-11+.
What are the key properties of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid?
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid has a molecular weight of 357.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 58283553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).