N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide

C24H25BrClN3OS — CID 92663333

IUPACN-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(-n2c(C)c(Br)c(/C=N\NC(=O)CSCc3ccccc3Cl)c2C)c1
InChIInChI=1S/C24H25BrClN3OS/c1-15-9-16(2)11-20(10-15)29-17(3)21(24(25)18(29)4)12-27-28-23(30)14-31-13-19-7-5-6-8-22(19)26/h5-12H,13-14H2,1-4H3,(H,28,30)/b27-12-
InChIKeyCELMTVGKRZIMEV-PPDIBHTLSA-N
MW518.91 g/mol
LogP6.51
Rot. Bonds7

About N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide

N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 92663333) has the molecular formula C24H25BrClN3OS and a molecular weight of 518.91 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
PubChem CID92663333
Molecular FormulaC24H25BrClN3OS
Molecular Weight518.91 g/mol
Exact Mass517.06
IUPAC NameN-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(-n2c(C)c(Br)c(/C=N\NC(=O)CSCc3ccccc3Cl)c2C)c1
InChIInChI=1S/C24H25BrClN3OS/c1-15-9-16(2)11-20(10-15)29-17(3)21(24(25)18(29)4)12-27-28-23(30)14-31-13-19-7-5-6-8-22(19)26/h5-12H,13-14H2,1-4H3,(H,28,30)/b27-12-
InChIKeyCELMTVGKRZIMEV-PPDIBHTLSA-N
XLogP6.51
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 56.51
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'}

Analyze N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide 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)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663332
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-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663346
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 94837776
2-[(2-chlorophenyl)methylsulfanyl]-N-[(3,4-dichlorophenyl)methylideneamino]acetamide
CID 2247274
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060694
(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663440
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 126192130
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 92850704
N-[(Z)-[4-bromo-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92663353
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
CID 92663452
N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92663450

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide (CID 92663333) is N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide is Cc1cc(C)cc(-n2c(C)c(Br)c(/C=N\NC(=O)CSCc3ccccc3Cl)c2C)c1.
What is the InChIKey of N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is CELMTVGKRZIMEV-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H25BrClN3OS/c1-15-9-16(2)11-20(10-15)29-17(3)21(24(25)18(29)4)12-27-28-23(30)14-31-13-19-7-5-6-8-22(19)26/h5-12H,13-14H2,1-4H3,(H,28,30)/b27-12-.
What are the key properties of N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide?
N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 518.91 g/mol, XLogP of 6.51, 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-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92663333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).