N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C22H14BrClN2O3S — CID 3934800

IUPACN-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1)c1cc2ccccc2cc1O
InChIInChI=1S/C22H14BrClN2O3S/c23-19-11-16(29-22(19)30-17-7-5-15(24)6-8-17)12-25-26-21(28)18-9-13-3-1-2-4-14(13)10-20(18)27/h1-12,27H,(H,26,28)
InChIKeyCYKKEVWPWDZJCI-UHFFFAOYSA-N
MW501.79 g/mol
LogP6.47
Rot. Bonds5

About N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 3934800) has the molecular formula C22H14BrClN2O3S and a molecular weight of 501.79 g/mol. Its IUPAC name is N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID3934800
Molecular FormulaC22H14BrClN2O3S
Molecular Weight501.79 g/mol
Exact Mass499.96
IUPAC NameN-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1)c1cc2ccccc2cc1O
InChIInChI=1S/C22H14BrClN2O3S/c23-19-11-16(29-22(19)30-17-7-5-15(24)6-8-17)12-25-26-21(28)18-9-13-3-1-2-4-14(13)10-20(18)27/h1-12,27H,(H,26,28)
InChIKeyCYKKEVWPWDZJCI-UHFFFAOYSA-N
XLogP6.47
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.79
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide
CID 4669124
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-chlorobenzamide
CID 3760972
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3104265
N-[(5-bromofuran-2-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3483868
2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol
CID 1282021
N-[(E)-1-benzofuran-2-ylmethylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 45109193
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-4-methoxybenzamide
CID 126009551
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135765556
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide
CID 126006002
N-[[4-bromo-5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]acetamide
CID 1279253
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 126003143
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 3934800) is N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is O=C(NN=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1)c1cc2ccccc2cc1O.
What is the InChIKey of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is CYKKEVWPWDZJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN2O3S/c23-19-11-16(29-22(19)30-17-7-5-15(24)6-8-17)12-25-26-21(28)18-9-13-3-1-2-4-14(13)10-20(18)27/h1-12,27H,(H,26,28).
What are the key properties of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 501.79 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 3934800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).