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

C29H28BrN3OS — CID 98055928

IUPAC4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)c2ccc(CSCc3ccccc3)cc2)c1C
InChIInChI=1S/C29H28BrN3OS/c1-20-9-7-8-12-27(20)33-21(2)26(28(30)22(33)3)17-31-32-29(34)25-15-13-24(14-16-25)19-35-18-23-10-5-4-6-11-23/h4-17H,18-19H2,1-3H3,(H,32,34)/b31-17-
InChIKeyQMIUTSKQZVOAMA-LJUMEUDFSA-N
MW546.53 g/mol
LogP7.36
Rot. Bonds8

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

4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 98055928) has the molecular formula C29H28BrN3OS and a molecular weight of 546.53 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
PubChem CID98055928
Molecular FormulaC29H28BrN3OS
Molecular Weight546.53 g/mol
Exact Mass545.11
IUPAC Name4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)c2ccc(CSCc3ccccc3)cc2)c1C
InChIInChI=1S/C29H28BrN3OS/c1-20-9-7-8-12-27(20)33-21(2)26(28(30)22(33)3)17-31-32-29(34)25-15-13-24(14-16-25)19-35-18-23-10-5-4-6-11-23/h4-17H,18-19H2,1-3H3,(H,32,34)/b31-17-
InChIKeyQMIUTSKQZVOAMA-LJUMEUDFSA-N
XLogP7.36
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 57.36
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-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98055924
N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 98055886
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
(2S)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92663521
(2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92663520
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663350
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 92663547
4-(benzylsulfanylmethyl)-N-[(E)-[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
CID 5345894
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244
N-[(Z)-[4-bromo-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92663353

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide (CID 98055928) is 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide is Cc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)c2ccc(CSCc3ccccc3)cc2)c1C.
What is the InChIKey of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is QMIUTSKQZVOAMA-LJUMEUDFSA-N. The full InChI is InChI=1S/C29H28BrN3OS/c1-20-9-7-8-12-27(20)33-21(2)26(28(30)22(33)3)17-31-32-29(34)25-15-13-24(14-16-25)19-35-18-23-10-5-4-6-11-23/h4-17H,18-19H2,1-3H3,(H,32,34)/b31-17-.
What are the key properties of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide?
4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 546.53 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 98055928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).