2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C23H25ClN4OS — CID 126216358

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C23H25ClN4OS/c1-16-13-18(17(2)28(16)21-9-7-20(8-10-21)27(3)4)14-25-26-23(29)15-30-22-11-5-19(24)6-12-22/h5-14H,15H2,1-4H3,(H,26,29)/b25-14-
InChIKeyIHCFEXFKWOEIFZ-QFEZKATASA-N
MW441.00 g/mol
LogP5.06
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126216358) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID126216358
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C23H25ClN4OS/c1-16-13-18(17(2)28(16)21-9-7-20(8-10-21)27(3)4)14-25-26-23(29)15-30-22-11-5-19(24)6-12-22/h5-14H,15H2,1-4H3,(H,26,29)/b25-14-
InChIKeyIHCFEXFKWOEIFZ-QFEZKATASA-N
XLogP5.06
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126249831
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 1049153
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850650
N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126227461
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034926
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850692
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
CID 6879681
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058714

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126216358) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)c(C)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is IHCFEXFKWOEIFZ-QFEZKATASA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-16-13-18(17(2)28(16)21-9-7-20(8-10-21)27(3)4)14-25-26-23(29)15-30-22-11-5-19(24)6-12-22/h5-14H,15H2,1-4H3,(H,26,29)/b25-14-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 441.00 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126216358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).