5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide

C24H18BrN3O2S — CID 2247767

IUPAC5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide
SMILESCc1ccc(Sc2nc3ccccc3cc2C=NNC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C24H18BrN3O2S/c1-15-6-9-19(10-7-15)31-24-17(12-16-4-2-3-5-21(16)27-24)14-26-28-23(30)20-13-18(25)8-11-22(20)29/h2-14,29H,1H3,(H,28,30)
InChIKeyPUGYPDKTJMTKGU-UHFFFAOYSA-N
MW492.40 g/mol
LogP5.93
Rot. Bonds5

About 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide

5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide (PubChem CID 2247767) has the molecular formula C24H18BrN3O2S and a molecular weight of 492.40 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide
PubChem CID2247767
Molecular FormulaC24H18BrN3O2S
Molecular Weight492.40 g/mol
Exact Mass491.03
IUPAC Name5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide
SMILESCc1ccc(Sc2nc3ccccc3cc2C=NNC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C24H18BrN3O2S/c1-15-6-9-19(10-7-15)31-24-17(12-16-4-2-3-5-21(16)27-24)14-26-28-23(30)20-13-18(25)8-11-22(20)29/h2-14,29H,1H3,(H,28,30)
InChIKeyPUGYPDKTJMTKGU-UHFFFAOYSA-N
XLogP5.93
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-3-carboxamide
CID 3835530
5-bromo-2-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 867247
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-methylquinoline-3-carboxamide
CID 135708601
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 719568
5-bromo-N-[(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 762173
N-(anthracen-9-ylmethylideneamino)-5-bromo-2-hydroxybenzamide
CID 71960210
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826
5-bromo-N-[(2,6-dichlorophenyl)methylideneamino]-2-hydroxybenzamide
CID 2246619
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-hydroxybenzamide
CID 5419171
5-bromo-2-hydroxy-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136711415
4-bromo-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135511246

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide (CID 2247767) is 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide is Cc1ccc(Sc2nc3ccccc3cc2C=NNC(=O)c2cc(Br)ccc2O)cc1.
What is the InChIKey of 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide?
The InChIKey is PUGYPDKTJMTKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O2S/c1-15-6-9-19(10-7-15)31-24-17(12-16-4-2-3-5-21(16)27-24)14-26-28-23(30)20-13-18(25)8-11-22(20)29/h2-14,29H,1H3,(H,28,30).
What are the key properties of 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide?
5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide has a molecular weight of 492.40 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[[2-(4-methylphenyl)sulfanylquinolin-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 2247767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).