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

C21H20ClN3OS — CID 92850748

IUPACN-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
SMILESCc1cc(/C=N\NC(=O)CSc2ccccc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c1-15-12-17(16(2)25(15)19-10-8-18(22)9-11-19)13-23-24-21(26)14-27-20-6-4-3-5-7-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyWMNONTSGWXGYCF-QRVIBDJDSA-N
MW397.93 g/mol
LogP4.99
Rot. Bonds6

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

N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide (PubChem CID 92850748) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
PubChem CID92850748
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC NameN-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
SMILESCc1cc(/C=N\NC(=O)CSc2ccccc2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c1-15-12-17(16(2)25(15)19-10-8-18(22)9-11-19)13-23-24-21(26)14-27-20-6-4-3-5-7-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-
InChIKeyWMNONTSGWXGYCF-QRVIBDJDSA-N
XLogP4.99
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.99
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)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 1049153
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850650
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 92851081
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126227461
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide (CID 92850748) is N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide is Cc1cc(/C=N\NC(=O)CSc2ccccc2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide?
The InChIKey is WMNONTSGWXGYCF-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-15-12-17(16(2)25(15)19-10-8-18(22)9-11-19)13-23-24-21(26)14-27-20-6-4-3-5-7-20/h3-13H,14H2,1-2H3,(H,24,26)/b23-13-.
What are the key properties of N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide?
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide has a molecular weight of 397.93 g/mol, XLogP of 4.99, 6 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-phenylsulfanylacetamide is sourced from PubChem (CID 92850748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).