(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

C24H25BrClN3OS — CID 92663440

IUPAC(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCc1cc(C)cc(-n2c(C)c(Br)c(/C=N\NC(=O)[C@H](C)Sc3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C24H25BrClN3OS/c1-14-10-15(2)12-20(11-14)29-16(3)22(23(25)17(29)4)13-27-28-24(30)18(5)31-21-8-6-19(26)7-9-21/h6-13,18H,1-5H3,(H,28,30)/b27-13-/t18-/m0/s1
InChIKeyXLCPYIVUILUEKH-JEBASELOSA-N
MW518.91 g/mol
LogP6.76
Rot. Bonds6

About (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 92663440) has the molecular formula C24H25BrClN3OS and a molecular weight of 518.91 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID92663440
Molecular FormulaC24H25BrClN3OS
Molecular Weight518.91 g/mol
Exact Mass517.06
IUPAC Name(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESCc1cc(C)cc(-n2c(C)c(Br)c(/C=N\NC(=O)[C@H](C)Sc3ccc(Cl)cc3)c2C)c1
InChIInChI=1S/C24H25BrClN3OS/c1-14-10-15(2)12-20(11-14)29-16(3)22(23(25)17(29)4)13-27-28-24(30)18(5)31-21-8-6-19(26)7-9-21/h6-13,18H,1-5H3,(H,28,30)/b27-13-/t18-/m0/s1
InChIKeyXLCPYIVUILUEKH-JEBASELOSA-N
XLogP6.76
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663431
(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)-(2,6-dichlorophenyl)methylideneamino]propanamide
CID 7720095
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663333
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850887
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 94837850
N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663585
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 11836491
(2R)-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126151239
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 94837853

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (CID 92663440) is (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is Cc1cc(C)cc(-n2c(C)c(Br)c(/C=N\NC(=O)[C@H](C)Sc3ccc(Cl)cc3)c2C)c1.
What is the InChIKey of (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is XLCPYIVUILUEKH-JEBASELOSA-N. The full InChI is InChI=1S/C24H25BrClN3OS/c1-14-10-15(2)12-20(11-14)29-16(3)22(23(25)17(29)4)13-27-28-24(30)18(5)31-21-8-6-19(26)7-9-21/h6-13,18H,1-5H3,(H,28,30)/b27-13-/t18-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 518.91 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 92663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).