N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide

C23H23BrClN3OS — CID 92663346

IUPACN-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)CSCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H23BrClN3OS/c1-15-6-4-5-7-21(15)28-16(2)20(23(24)17(28)3)12-26-27-22(29)14-30-13-18-8-10-19(25)11-9-18/h4-12H,13-14H2,1-3H3,(H,27,29)/b26-12-
InChIKeyBOHISGAONPPSPS-ZRGSRPPYSA-N
MW504.88 g/mol
LogP6.20
Rot. Bonds7

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

N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 92663346) has the molecular formula C23H23BrClN3OS and a molecular weight of 504.88 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
PubChem CID92663346
Molecular FormulaC23H23BrClN3OS
Molecular Weight504.88 g/mol
Exact Mass503.04
IUPAC NameN-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)CSCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H23BrClN3OS/c1-15-6-4-5-7-21(15)28-16(2)20(23(24)17(28)3)12-26-27-22(29)14-30-13-18-8-10-19(25)11-9-18/h4-12H,13-14H2,1-3H3,(H,27,29)/b26-12-
InChIKeyBOHISGAONPPSPS-ZRGSRPPYSA-N
XLogP6.20
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.88
LogP ≤ 56.20
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

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]-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-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663332
4-(benzylsulfanylmethyl)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98055924
N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663333
N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663587
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-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663585
N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 98055903
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850692
(2S)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92663521

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide (CID 92663346) is N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide is Cc1ccccc1-n1c(C)c(Br)c(/C=N\NC(=O)CSCc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is BOHISGAONPPSPS-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H23BrClN3OS/c1-15-6-4-5-7-21(15)28-16(2)20(23(24)17(28)3)12-26-27-22(29)14-30-13-18-8-10-19(25)11-9-18/h4-12H,13-14H2,1-3H3,(H,27,29)/b26-12-.
What are the key properties of N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide?
N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 504.88 g/mol, XLogP of 6.20, 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-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92663346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).