5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide

C27H20BrFN4O2S — CID 87086304

IUPAC5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Br)cc1C(=O)N/N=C/c1ccc(F)cc1)c1ccc(C(S)c2ccncc2)cc1
InChIInChI=1S/C27H20BrFN4O2S/c28-21-7-10-24(23(15-21)27(35)33-31-16-17-1-8-22(29)9-2-17)32-26(34)20-5-3-18(4-6-20)25(36)19-11-13-30-14-12-19/h1-16,25,36H,(H,32,34)(H,33,35)/b31-16+
InChIKeyHJGFGPRAWKVKLT-WCMJOSRZSA-N
MW563.45 g/mol
LogP6.02
Rot. Bonds7

About 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide

5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide (PubChem CID 87086304) has the molecular formula C27H20BrFN4O2S and a molecular weight of 563.45 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
PubChem CID87086304
Molecular FormulaC27H20BrFN4O2S
Molecular Weight563.45 g/mol
Exact Mass562.05
IUPAC Name5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Br)cc1C(=O)N/N=C/c1ccc(F)cc1)c1ccc(C(S)c2ccncc2)cc1
InChIInChI=1S/C27H20BrFN4O2S/c28-21-7-10-24(23(15-21)27(35)33-31-16-17-1-8-22(29)9-2-17)32-26(34)20-5-3-18(4-6-20)25(36)19-11-13-30-14-12-19/h1-16,25,36H,(H,32,34)(H,33,35)/b31-16+
InChIKeyHJGFGPRAWKVKLT-WCMJOSRZSA-N
XLogP6.02
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 56.02
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
CID 87086148
N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66638175
5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 23107708
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 11786275
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
N-[2-[[(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66637933
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
2-[(4-fluorobenzoyl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107441
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 66638646
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4-chlorobenzoyl)amino]benzamide
CID 94831822
5-bromo-N-[(3-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638318

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?
The IUPAC name of 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide (CID 87086304) is 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide is O=C(Nc1ccc(Br)cc1C(=O)N/N=C/c1ccc(F)cc1)c1ccc(C(S)c2ccncc2)cc1.
What is the InChIKey of 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?
The InChIKey is HJGFGPRAWKVKLT-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H20BrFN4O2S/c28-21-7-10-24(23(15-21)27(35)33-31-16-17-1-8-22(29)9-2-17)32-26(34)20-5-3-18(4-6-20)25(36)19-11-13-30-14-12-19/h1-16,25,36H,(H,32,34)(H,33,35)/b31-16+.
What are the key properties of 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide?
5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide has a molecular weight of 563.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 87086304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).