(4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid

C14H12BrNO3S — CID 22457830

IUPAC(4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H12BrNO3S/c15-10-3-1-9(2-4-10)12-6-7-13(20-12)11(16-19)5-8-14(17)18/h1-4,6-7,19H,5,8H2,(H,17,18)/b16-11+
InChIKeyPCEFMPXEULEEDZ-LFIBNONCSA-N
MW354.23 g/mol
LogP4.22
Rot. Bonds5

About (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid

(4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid (PubChem CID 22457830) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid
PubChem CID22457830
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC/C(=N\O)c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C14H12BrNO3S/c15-10-3-1-9(2-4-10)12-6-7-13(20-12)11(16-19)5-8-14(17)18/h1-4,6-7,19H,5,8H2,(H,17,18)/b16-11+
InChIKeyPCEFMPXEULEEDZ-LFIBNONCSA-N
XLogP4.22
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid?
The IUPAC name of (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid (CID 22457830) is (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid is O=C(O)CC/C(=N\O)c1ccc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid?
The InChIKey is PCEFMPXEULEEDZ-LFIBNONCSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-10-3-1-9(2-4-10)12-6-7-13(20-12)11(16-19)5-8-14(17)18/h1-4,6-7,19H,5,8H2,(H,17,18)/b16-11+.
What are the key properties of (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid?
(4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid has a molecular weight of 354.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[5-(4-bromophenyl)thiophen-2-yl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 22457830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).