(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide

C22H20Cl3N3OS — CID 92850887

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl3N3OS/c1-13-10-16(14(2)28(13)18-6-9-20(24)21(25)11-18)12-26-27-22(29)15(3)30-19-7-4-17(23)5-8-19/h4-12,15H,1-3H3,(H,27,29)/b26-12-/t15-/m0/s1
InChIKeyBALPXMVWXSCIDE-AQDQEMTMSA-N
MW480.85 g/mol
LogP6.69
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide (PubChem CID 92850887) has the molecular formula C22H20Cl3N3OS and a molecular weight of 480.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
PubChem CID92850887
Molecular FormulaC22H20Cl3N3OS
Molecular Weight480.85 g/mol
Exact Mass479.04
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl3N3OS/c1-13-10-16(14(2)28(13)18-6-9-20(24)21(25)11-18)12-26-27-22(29)15(3)30-19-7-4-17(23)5-8-19/h4-12,15H,1-3H3,(H,27,29)/b26-12-/t15-/m0/s1
InChIKeyBALPXMVWXSCIDE-AQDQEMTMSA-N
XLogP6.69
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 56.69
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

(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850888
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126151239
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850849
(2R)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94838542
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837975
(2S)-N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 1003526
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
(2R)-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850830
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135614627
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide (CID 92850887) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide is Cc1cc(/C=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
The InChIKey is BALPXMVWXSCIDE-AQDQEMTMSA-N. The full InChI is InChI=1S/C22H20Cl3N3OS/c1-13-10-16(14(2)28(13)18-6-9-20(24)21(25)11-18)12-26-27-22(29)15(3)30-19-7-4-17(23)5-8-19/h4-12,15H,1-3H3,(H,27,29)/b26-12-/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide has a molecular weight of 480.85 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide is sourced from PubChem (CID 92850887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).