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

C22H22ClN3OS — CID 94837974

IUPAC(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3OS/c1-15-12-18(16(2)26(15)20-9-7-8-19(23)13-20)14-24-25-22(27)17(3)28-21-10-5-4-6-11-21/h4-14,17H,1-3H3,(H,25,27)/b24-14-/t17-/m0/s1
InChIKeyQBZQHAQCFHCOEP-PDESAOGPSA-N
MW411.96 g/mol
LogP5.38
Rot. Bonds6

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

(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 94837974) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
PubChem CID94837974
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
SMILESCc1cc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3OS/c1-15-12-18(16(2)26(15)20-9-7-8-19(23)13-20)14-24-25-22(27)17(3)28-21-10-5-4-6-11-21/h4-14,17H,1-3H3,(H,25,27)/b24-14-/t17-/m0/s1
InChIKeyQBZQHAQCFHCOEP-PDESAOGPSA-N
XLogP5.38
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.38
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

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
(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-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850849
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 94837998
(2S)-N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 1003526
(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)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850887
(2R)-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850830
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126151239
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 94836638
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850988

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide (CID 94837974) is (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide is Cc1cc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is QBZQHAQCFHCOEP-PDESAOGPSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-15-12-18(16(2)26(15)20-9-7-8-19(23)13-20)14-24-25-22(27)17(3)28-21-10-5-4-6-11-21/h4-14,17H,1-3H3,(H,25,27)/b24-14-/t17-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide?
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 411.96 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 94837974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).