N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide

C24H25BrClN3OS — CID 92663587

IUPACN-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCc1cccc(C)c1-n1c(C)c(Br)c(/C=N\NC(=O)CCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H25BrClN3OS/c1-15-6-5-7-16(2)24(15)29-17(3)21(23(25)18(29)4)14-27-28-22(30)12-13-31-20-10-8-19(26)9-11-20/h5-11,14H,12-13H2,1-4H3,(H,28,30)/b27-14-
InChIKeyCZXNEUZKCHVERH-VYYCAZPPSA-N
MW518.91 g/mol
LogP6.76
Rot. Bonds7

About N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide

N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 92663587) has the molecular formula C24H25BrClN3OS and a molecular weight of 518.91 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID92663587
Molecular FormulaC24H25BrClN3OS
Molecular Weight518.91 g/mol
Exact Mass517.06
IUPAC NameN-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
SMILESCc1cccc(C)c1-n1c(C)c(Br)c(/C=N\NC(=O)CCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H25BrClN3OS/c1-15-6-5-7-16(2)24(15)29-17(3)21(23(25)18(29)4)14-27-28-22(30)12-13-31-20-10-8-19(26)9-11-20/h5-11,14H,12-13H2,1-4H3,(H,28,30)/b27-14-
InChIKeyCZXNEUZKCHVERH-VYYCAZPPSA-N
XLogP6.76
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663585
N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 98055886
N-[(Z)-[4-bromo-2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663346
N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 92663507
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663350
(2S)-N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663440
(2R)-N-[(Z)-[4-bromo-1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 92663431
3-(4-chlorophenyl)sulfanyl-N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]propanamide
CID 6321970
3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide
CID 3485730
3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide
CID 958832
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126125521
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126135356

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide (CID 92663587) is N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide is Cc1cccc(C)c1-n1c(C)c(Br)c(/C=N\NC(=O)CCSc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is CZXNEUZKCHVERH-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H25BrClN3OS/c1-15-6-5-7-16(2)24(15)29-17(3)21(23(25)18(29)4)14-27-28-22(30)12-13-31-20-10-8-19(26)9-11-20/h5-11,14H,12-13H2,1-4H3,(H,28,30)/b27-14-.
What are the key properties of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide?
N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 518.91 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 92663587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).