2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol

C17H11BrClNO2S — CID 1282021

IUPAC2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol
SMILESOc1ccccc1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11BrClNO2S/c18-14-9-12(10-20-15-3-1-2-4-16(15)21)22-17(14)23-13-7-5-11(19)6-8-13/h1-10,21H/b20-10+
InChIKeyZSPQKNAKQHRSQE-KEBDBYFISA-N
MW408.70 g/mol
LogP6.30
Rot. Bonds4

About 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol

2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol (PubChem CID 1282021) has the molecular formula C17H11BrClNO2S and a molecular weight of 408.70 g/mol. Its IUPAC name is 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol.

Molecular Properties

Compound Name2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol
PubChem CID1282021
Molecular FormulaC17H11BrClNO2S
Molecular Weight408.70 g/mol
Exact Mass406.94
IUPAC Name2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol
SMILESOc1ccccc1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11BrClNO2S/c18-14-9-12(10-20-15-3-1-2-4-16(15)21)22-17(14)23-13-7-5-11(19)6-8-13/h1-10,21H/b20-10+
InChIKeyZSPQKNAKQHRSQE-KEBDBYFISA-N
XLogP6.30
TPSA45.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol?
The IUPAC name of 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol (CID 1282021) is 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol.
What is the SMILES notation for 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol?
The canonical SMILES for 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol is Oc1ccccc1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol?
The InChIKey is ZSPQKNAKQHRSQE-KEBDBYFISA-N. The full InChI is InChI=1S/C17H11BrClNO2S/c18-14-9-12(10-20-15-3-1-2-4-16(15)21)22-17(14)23-13-7-5-11(19)6-8-13/h1-10,21H/b20-10+.
What are the key properties of 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol?
2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol has a molecular weight of 408.70 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol is sourced from PubChem (CID 1282021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).