N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

C28H25BrClN3OS — CID 98055886

IUPACN-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESCc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C28H25BrClN3OS/c1-18-6-4-5-7-26(18)33-19(2)25(27(29)20(33)3)16-31-32-28(34)22-10-8-21(9-11-22)17-35-24-14-12-23(30)13-15-24/h4-16H,17H2,1-3H3,(H,32,34)/b31-16-
InChIKeySNUKMTKGNQCRJF-ACXHZZMFSA-N
MW566.95 g/mol
LogP7.87
Rot. Bonds7

About N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (PubChem CID 98055886) has the molecular formula C28H25BrClN3OS and a molecular weight of 566.95 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
PubChem CID98055886
Molecular FormulaC28H25BrClN3OS
Molecular Weight566.95 g/mol
Exact Mass565.06
IUPAC NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESCc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C28H25BrClN3OS/c1-18-6-4-5-7-26(18)33-19(2)25(27(29)20(33)3)16-31-32-28(34)22-10-8-21(9-11-22)17-35-24-14-12-23(30)13-15-24/h4-16H,17H2,1-3H3,(H,32,34)/b31-16-
InChIKeySNUKMTKGNQCRJF-ACXHZZMFSA-N
XLogP7.87
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 98055928
N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 98055903
N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663346
4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98055924
N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 94837906
N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663587
N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663585
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058714
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663350
(2R)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663431
4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
CID 21379721
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (CID 98055886) is N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is Cc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1C.
What is the InChIKey of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is SNUKMTKGNQCRJF-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H25BrClN3OS/c1-18-6-4-5-7-26(18)33-19(2)25(27(29)20(33)3)16-31-32-28(34)22-10-8-21(9-11-22)17-35-24-14-12-23(30)13-15-24/h4-16H,17H2,1-3H3,(H,32,34)/b31-16-.
What are the key properties of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 566.95 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 98055886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).