N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide

C22H22BrN3OS — CID 92851081

IUPACN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
SMILESCc1cc(/C=N\NC(=O)CCSc2ccccc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C22H22BrN3OS/c1-16-13-18(17(2)26(16)20-8-6-7-19(23)14-20)15-24-25-22(27)11-12-28-21-9-4-3-5-10-21/h3-10,13-15H,11-12H2,1-2H3,(H,25,27)/b24-15-
InChIKeyIQHPNBFHCWRKIF-IWIPYMOSSA-N
MW456.41 g/mol
LogP5.49
Rot. Bonds7

About N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide (PubChem CID 92851081) has the molecular formula C22H22BrN3OS and a molecular weight of 456.41 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
PubChem CID92851081
Molecular FormulaC22H22BrN3OS
Molecular Weight456.41 g/mol
Exact Mass455.07
IUPAC NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
SMILESCc1cc(/C=N\NC(=O)CCSc2ccccc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C22H22BrN3OS/c1-16-13-18(17(2)26(16)20-8-6-7-19(23)14-20)15-24-25-22(27)11-12-28-21-9-4-3-5-10-21/h3-10,13-15H,11-12H2,1-2H3,(H,25,27)/b24-15-
InChIKeyIQHPNBFHCWRKIF-IWIPYMOSSA-N
XLogP5.49
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5443233
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137804
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850988
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(Z)-(3-bromophenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 6005980
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126125521
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126004643
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833779

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide (CID 92851081) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide is Cc1cc(/C=N\NC(=O)CCSc2ccccc2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide?
The InChIKey is IQHPNBFHCWRKIF-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H22BrN3OS/c1-16-13-18(17(2)26(16)20-8-6-7-19(23)14-20)15-24-25-22(27)11-12-28-21-9-4-3-5-10-21/h3-10,13-15H,11-12H2,1-2H3,(H,25,27)/b24-15-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide?
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide has a molecular weight of 456.41 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 92851081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).