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

C23H24BrN3OS — CID 92850704

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)CSCc3ccccc3Br)c2C)c1
InChIInChI=1S/C23H24BrN3OS/c1-16-7-6-9-21(11-16)27-17(2)12-20(18(27)3)13-25-26-23(28)15-29-14-19-8-4-5-10-22(19)24/h4-13H,14-15H2,1-3H3,(H,26,28)/b25-13-
InChIKeyZVZXBGMITJBTCC-MXAYSNPKSA-N
MW470.44 g/mol
LogP5.55
Rot. Bonds7

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

2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 92850704) has the molecular formula C23H24BrN3OS and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
PubChem CID92850704
Molecular FormulaC23H24BrN3OS
Molecular Weight470.44 g/mol
Exact Mass469.08
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(=O)CSCc3ccccc3Br)c2C)c1
InChIInChI=1S/C23H24BrN3OS/c1-16-7-6-9-21(11-16)27-17(2)12-20(18(27)3)13-25-26-23(28)15-29-14-19-8-4-5-10-22(19)24/h4-13H,14-15H2,1-3H3,(H,26,28)/b25-13-
InChIKeyZVZXBGMITJBTCC-MXAYSNPKSA-N
XLogP5.55
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.55
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'}

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Related Compounds

2-benzylsulfanyl-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94838517
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060694
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 92850621
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide
CID 3633291
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850692
2-[(2-bromophenyl)methylsulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135624657
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 94845496
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-(3-chloro-5-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 126192130
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126117967

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide (CID 92850704) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is Cc1cccc(-n2c(C)cc(/C=N\NC(=O)CSCc3ccccc3Br)c2C)c1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is ZVZXBGMITJBTCC-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H24BrN3OS/c1-16-7-6-9-21(11-16)27-17(2)12-20(18(27)3)13-25-26-23(28)15-29-14-19-8-4-5-10-22(19)24/h4-13H,14-15H2,1-3H3,(H,26,28)/b25-13-.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 470.44 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 92850704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).