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

C24H26ClN3OS — CID 92850650

IUPACN-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C24H26ClN3OS/c1-16-9-17(2)11-20(10-16)14-30-15-24(29)27-26-13-21-12-18(3)28(19(21)4)23-7-5-22(25)6-8-23/h5-13H,14-15H2,1-4H3,(H,27,29)/b26-13-
InChIKeyJNUBFBMPVZGRPY-ZMFRSBBQSA-N
MW440.01 g/mol
LogP5.75
Rot. Bonds7

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

N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (PubChem CID 92850650) has the molecular formula C24H26ClN3OS and a molecular weight of 440.01 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
PubChem CID92850650
Molecular FormulaC24H26ClN3OS
Molecular Weight440.01 g/mol
Exact Mass439.15
IUPAC NameN-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C24H26ClN3OS/c1-16-9-17(2)11-20(10-16)14-30-15-24(29)27-26-13-21-12-18(3)28(19(21)4)23-7-5-22(25)6-8-23/h5-13H,14-15H2,1-4H3,(H,27,29)/b26-13-
InChIKeyJNUBFBMPVZGRPY-ZMFRSBBQSA-N
XLogP5.75
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 55.75
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-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850692
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850653
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733
2-benzylsulfanyl-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94838517
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 92850621
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 1049153
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060719
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 94838596

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (CID 92850650) is N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is Cc1cc(C)cc(CSCC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1.
What is the InChIKey of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The InChIKey is JNUBFBMPVZGRPY-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H26ClN3OS/c1-16-9-17(2)11-20(10-16)14-30-15-24(29)27-26-13-21-12-18(3)28(19(21)4)23-7-5-22(25)6-8-23/h5-13H,14-15H2,1-4H3,(H,27,29)/b26-13-.
What are the key properties of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide has a molecular weight of 440.01 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92850650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).