(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide

C23H23Cl2N3OS — CID 126151239

IUPAC(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C23H23Cl2N3OS/c1-14-5-8-20(9-6-14)30-17(4)23(29)27-26-13-18-11-15(2)28(16(18)3)22-10-7-19(24)12-21(22)25/h5-13,17H,1-4H3,(H,27,29)/b26-13-/t17-/m1/s1
InChIKeyHHSDSXANXHBAQS-DVLDCIPISA-N
MW460.43 g/mol
LogP6.34
Rot. Bonds6

About (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide

(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 126151239) has the molecular formula C23H23Cl2N3OS and a molecular weight of 460.43 g/mol. Its IUPAC name is (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID126151239
Molecular FormulaC23H23Cl2N3OS
Molecular Weight460.43 g/mol
Exact Mass459.09
IUPAC Name(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C23H23Cl2N3OS/c1-14-5-8-20(9-6-14)30-17(4)23(29)27-26-13-18-11-15(2)28(16(18)3)22-10-7-19(24)12-21(22)25/h5-13,17H,1-4H3,(H,27,29)/b26-13-/t17-/m1/s1
InChIKeyHHSDSXANXHBAQS-DVLDCIPISA-N
XLogP6.34
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 56.34
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)-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-(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
(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
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 94836793
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
(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
(2R)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663431
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide (CID 126151239) is (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(S[C@H](C)C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1.
What is the InChIKey of (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is HHSDSXANXHBAQS-DVLDCIPISA-N. The full InChI is InChI=1S/C23H23Cl2N3OS/c1-14-5-8-20(9-6-14)30-17(4)23(29)27-26-13-18-11-15(2)28(16(18)3)22-10-7-19(24)12-21(22)25/h5-13,17H,1-4H3,(H,27,29)/b26-13-/t17-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide?
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 460.43 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 126151239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).