5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide

C28H23BrN4O2S — CID 11786275

IUPAC5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2cccc(CSc3ccncc3)c2)cc1
InChIInChI=1S/C28H23BrN4O2S/c1-19-5-7-20(8-6-19)17-31-33-28(35)25-16-23(29)9-10-26(25)32-27(34)22-4-2-3-21(15-22)18-36-24-11-13-30-14-12-24/h2-17H,18H2,1H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyNPFIZHDIJKBOGV-KBVAKVRCSA-N
MW559.49 g/mol
LogP6.46
Rot. Bonds8

About 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide

5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide (PubChem CID 11786275) has the molecular formula C28H23BrN4O2S and a molecular weight of 559.49 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
PubChem CID11786275
Molecular FormulaC28H23BrN4O2S
Molecular Weight559.49 g/mol
Exact Mass558.07
IUPAC Name5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2cccc(CSc3ccncc3)c2)cc1
InChIInChI=1S/C28H23BrN4O2S/c1-19-5-7-20(8-6-19)17-31-33-28(35)25-16-23(29)9-10-26(25)32-27(34)22-4-2-3-21(15-22)18-36-24-11-13-30-14-12-24/h2-17H,18H2,1H3,(H,32,34)(H,33,35)/b31-17+
InChIKeyNPFIZHDIJKBOGV-KBVAKVRCSA-N
XLogP6.46
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 56.46
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

5-bromo-N-[(3-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638318
5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107696
N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66638175
5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
CID 87086148
5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
CID 87086304
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 123860014
5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107901
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638194

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide?
The IUPAC name of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide (CID 11786275) is 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide is Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2cccc(CSc3ccncc3)c2)cc1.
What is the InChIKey of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide?
The InChIKey is NPFIZHDIJKBOGV-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H23BrN4O2S/c1-19-5-7-20(8-6-19)17-31-33-28(35)25-16-23(29)9-10-26(25)32-27(34)22-4-2-3-21(15-22)18-36-24-11-13-30-14-12-24/h2-17H,18H2,1H3,(H,32,34)(H,33,35)/b31-17+.
What are the key properties of 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide?
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide has a molecular weight of 559.49 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 11786275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).