4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C30H30BrN3OS — CID 98055924

IUPAC4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CSCc4ccccc4)cc3)c2C)c(C)c1
InChIInChI=1S/C30H30BrN3OS/c1-20-10-15-28(21(2)16-20)34-22(3)27(29(31)23(34)4)17-32-33-30(35)26-13-11-25(12-14-26)19-36-18-24-8-6-5-7-9-24/h5-17H,18-19H2,1-4H3,(H,33,35)/b32-17-
InChIKeyFVKXEJBYSSAIOJ-KYHGBAKBSA-N
MW560.56 g/mol
LogP7.67
Rot. Bonds8

About 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 98055924) has the molecular formula C30H30BrN3OS and a molecular weight of 560.56 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID98055924
Molecular FormulaC30H30BrN3OS
Molecular Weight560.56 g/mol
Exact Mass559.13
IUPAC Name4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CSCc4ccccc4)cc3)c2C)c(C)c1
InChIInChI=1S/C30H30BrN3OS/c1-20-10-15-28(21(2)16-20)34-22(3)27(29(31)23(34)4)17-32-33-30(35)26-13-11-25(12-14-26)19-36-18-24-8-6-5-7-9-24/h5-17H,18-19H2,1-4H3,(H,33,35)/b32-17-
InChIKeyFVKXEJBYSSAIOJ-KYHGBAKBSA-N
XLogP7.67
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 57.67
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]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 98055886
(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
N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663346
N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663585
(2R)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663431
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 92663547
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065
4-phenyl-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6132987
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663350

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 98055924) is 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CSCc4ccccc4)cc3)c2C)c(C)c1.
What is the InChIKey of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is FVKXEJBYSSAIOJ-KYHGBAKBSA-N. The full InChI is InChI=1S/C30H30BrN3OS/c1-20-10-15-28(21(2)16-20)34-22(3)27(29(31)23(34)4)17-32-33-30(35)26-13-11-25(12-14-26)19-36-18-24-8-6-5-7-9-24/h5-17H,18-19H2,1-4H3,(H,33,35)/b32-17-.
What are the key properties of 4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 560.56 g/mol, XLogP of 7.67, 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-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 98055924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).