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

C24H27N3OS — CID 92850621

IUPACN-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)N/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)cc1
InChIInChI=1S/C24H27N3OS/c1-17-8-10-21(11-9-17)15-29-16-24(28)26-25-14-22-13-19(3)27(20(22)4)23-7-5-6-18(2)12-23/h5-14H,15-16H2,1-4H3,(H,26,28)/b25-14-
InChIKeyCJQRDBOYCCWTEZ-QFEZKATASA-N
MW405.57 g/mol
LogP5.09
Rot. Bonds7

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

N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 92850621) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID92850621
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)N/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)cc1
InChIInChI=1S/C24H27N3OS/c1-17-8-10-21(11-9-17)15-29-16-24(28)26-25-14-22-13-19(3)27(20(22)4)23-7-5-6-18(2)12-23/h5-14H,15-16H2,1-4H3,(H,26,28)/b25-14-
InChIKeyCJQRDBOYCCWTEZ-QFEZKATASA-N
XLogP5.09
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.09
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)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 92850704
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850692
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 3128310
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850650
N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide
CID 3633291
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126135762
N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 878912
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126117967
[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5415234

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 92850621) is N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide is Cc1ccc(CSCC(=O)N/N=C\c2cc(C)n(-c3cccc(C)c3)c2C)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is CJQRDBOYCCWTEZ-QFEZKATASA-N. The full InChI is InChI=1S/C24H27N3OS/c1-17-8-10-21(11-9-17)15-29-16-24(28)26-25-14-22-13-19(3)27(20(22)4)23-7-5-6-18(2)12-23/h5-14H,15-16H2,1-4H3,(H,26,28)/b25-14-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 405.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92850621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).