N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide

C24H27N3OS — CID 126125521

IUPACN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)cc1
InChIInChI=1S/C24H27N3OS/c1-17-9-11-22(12-10-17)29-14-13-24(28)26-25-16-21-15-19(3)27(20(21)4)23-8-6-5-7-18(23)2/h5-12,15-16H,13-14H2,1-4H3,(H,26,28)/b25-16-
InChIKeyRYYYROHWOZRUNV-XYGWBWBKSA-N
MW405.57 g/mol
LogP5.34
Rot. Bonds7

About N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 126125521) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID126125521
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)cc1
InChIInChI=1S/C24H27N3OS/c1-17-9-11-22(12-10-17)29-14-13-24(28)26-25-16-21-15-19(3)27(20(21)4)23-8-6-5-7-18(23)2/h5-12,15-16H,13-14H2,1-4H3,(H,26,28)/b25-16-
InChIKeyRYYYROHWOZRUNV-XYGWBWBKSA-N
XLogP5.34
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.34
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

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137804
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 92851081
(2R)-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850830
2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
CID 126147425
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850813
N-[(4-methylphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 762054
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94837655
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide (CID 126125521) is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is RYYYROHWOZRUNV-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-17-9-11-22(12-10-17)29-14-13-24(28)26-25-16-21-15-19(3)27(20(21)4)23-8-6-5-7-18(23)2/h5-12,15-16H,13-14H2,1-4H3,(H,26,28)/b25-16-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide?
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 405.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 126125521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).