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

C29H28BrN3OS — CID 98055903

IUPACN-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide
SMILESCc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CSc4ccccc4)cc3)c2C)c(C)c1
InChIInChI=1S/C29H28BrN3OS/c1-19-10-15-27(20(2)16-19)33-21(3)26(28(30)22(33)4)17-31-32-29(34)24-13-11-23(12-14-24)18-35-25-8-6-5-7-9-25/h5-17H,18H2,1-4H3,(H,32,34)/b31-17-
InChIKeyWBGLOUGGKAUJTN-LJUMEUDFSA-N
MW546.53 g/mol
LogP7.53
Rot. Bonds7

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

N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide (PubChem CID 98055903) has the molecular formula C29H28BrN3OS and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide
PubChem CID98055903
Molecular FormulaC29H28BrN3OS
Molecular Weight546.53 g/mol
Exact Mass545.11
IUPAC NameN-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide
SMILESCc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CSc4ccccc4)cc3)c2C)c(C)c1
InChIInChI=1S/C29H28BrN3OS/c1-19-10-15-27(20(2)16-19)33-21(3)26(28(30)22(33)4)17-31-32-29(34)24-13-11-23(12-14-24)18-35-25-8-6-5-7-9-25/h5-17H,18H2,1-4H3,(H,32,34)/b31-17-
InChIKeyWBGLOUGGKAUJTN-LJUMEUDFSA-N
XLogP7.53
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 57.53
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
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]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663585
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030
(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
(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-(phenylsulfanylmethyl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6182801
4-(phenylsulfanylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5412791

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide (CID 98055903) is N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide is Cc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)c3ccc(CSc4ccccc4)cc3)c2C)c(C)c1.
What is the InChIKey of N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is WBGLOUGGKAUJTN-LJUMEUDFSA-N. The full InChI is InChI=1S/C29H28BrN3OS/c1-19-10-15-27(20(2)16-19)33-21(3)26(28(30)22(33)4)17-31-32-29(34)24-13-11-23(12-14-24)18-35-25-8-6-5-7-9-25/h5-17H,18H2,1-4H3,(H,32,34)/b31-17-.
What are the key properties of N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide?
N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 546.53 g/mol, XLogP of 7.53, 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-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 98055903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).