4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid

C18H14ClNO5S — CID 58283622

IUPAC4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C18H14ClNO5S/c1-10(20-25-11(2)21)17(22)12-3-6-14(7-4-12)26-16-8-5-13(18(23)24)9-15(16)19/h3-9H,1-2H3,(H,23,24)/b20-10+
InChIKeyRDCJPPREPVMTHZ-KEBDBYFISA-N
MW391.83 g/mol
LogP4.31
Rot. Bonds6

About 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid

4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid (PubChem CID 58283622) has the molecular formula C18H14ClNO5S and a molecular weight of 391.83 g/mol. Its IUPAC name is 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
PubChem CID58283622
Molecular FormulaC18H14ClNO5S
Molecular Weight391.83 g/mol
Exact Mass391.03
IUPAC Name4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2Cl)cc1
InChIInChI=1S/C18H14ClNO5S/c1-10(20-25-11(2)21)17(22)12-3-6-14(7-4-12)26-16-8-5-13(18(23)24)9-15(16)19/h3-9H,1-2H3,(H,23,24)/b20-10+
InChIKeyRDCJPPREPVMTHZ-KEBDBYFISA-N
XLogP4.31
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.31
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]sulfanyl-3-chlorobenzoic acid?
The IUPAC name of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid (CID 58283622) is 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid.
What is the SMILES notation for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid?
The canonical SMILES for 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid is CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(C(=O)O)cc2Cl)cc1.
What is the InChIKey of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid?
The InChIKey is RDCJPPREPVMTHZ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14ClNO5S/c1-10(20-25-11(2)21)17(22)12-3-6-14(7-4-12)26-16-8-5-13(18(23)24)9-15(16)19/h3-9H,1-2H3,(H,23,24)/b20-10+.
What are the key properties of 4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid?
4-[4-[(2E)-2-acetyloxyiminopropanoyl]phenyl]sulfanyl-3-chlorobenzoic acid has a molecular weight of 391.83 g/mol, XLogP of 4.31, 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]sulfanyl-3-chlorobenzoic acid is sourced from PubChem (CID 58283622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).