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

C21H19Cl2N3OS — CID 92850764

IUPACN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H19Cl2N3OS/c1-14-11-16(15(2)26(14)20-6-4-3-5-19(20)23)12-24-25-21(27)13-28-18-9-7-17(22)8-10-18/h3-12H,13H2,1-2H3,(H,25,27)/b24-12-
InChIKeyDOSXITJEKBYLGQ-MSXFZWOLSA-N
MW432.38 g/mol
LogP5.64
Rot. Bonds6

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

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 92850764) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID92850764
Molecular FormulaC21H19Cl2N3OS
Molecular Weight432.38 g/mol
Exact Mass431.06
IUPAC NameN-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c(C)n1-c1ccccc1Cl
InChIInChI=1S/C21H19Cl2N3OS/c1-14-11-16(15(2)26(14)20-6-4-3-5-19(20)23)12-24-25-21(27)13-28-18-9-7-17(22)8-10-18/h3-12H,13H2,1-2H3,(H,25,27)/b24-12-
InChIKeyDOSXITJEKBYLGQ-MSXFZWOLSA-N
XLogP5.64
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.64
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

N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126117967
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
2-anilino-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126125521
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 1049153
N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide
CID 94837299
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850653
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060694

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (CID 92850764) is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is Cc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c(C)n1-c1ccccc1Cl.
What is the InChIKey of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is DOSXITJEKBYLGQ-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-14-11-16(15(2)26(14)20-6-4-3-5-19(20)23)12-24-25-21(27)13-28-18-9-7-17(22)8-10-18/h3-12H,13H2,1-2H3,(H,25,27)/b24-12-.
What are the key properties of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 432.38 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 92850764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).