2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide

C23H24N4O3S2 — CID 55968842

IUPAC2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCN4C)cc3)cs2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-16-5-7-17(8-6-16)23-25-19(15-31-23)14-22(28)24-18-9-11-20(12-10-18)32(29,30)26-21-4-3-13-27(21)2/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)/b26-21+
InChIKeyNBYFXTZHPOEAGS-YYADALCUSA-N
MW468.60 g/mol
LogP4.11
Rot. Bonds6

About 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide

2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide (PubChem CID 55968842) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
PubChem CID55968842
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
SMILESCc1ccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCN4C)cc3)cs2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-16-5-7-17(8-6-16)23-25-19(15-31-23)14-22(28)24-18-9-11-20(12-10-18)32(29,30)26-21-4-3-13-27(21)2/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)/b26-21+
InChIKeyNBYFXTZHPOEAGS-YYADALCUSA-N
XLogP4.11
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 9455853
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 60557774
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-(4-ethylsulfonylphenyl)acetamide
CID 18275779
4-methyl-N-(1-methylpiperidin-2-ylidene)benzenesulfonamide
CID 3022075
2-(1H-indol-3-yl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 51956796
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-methylphenyl)acetamide
CID 55569763
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46686268
5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51956843
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
The IUPAC name of 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide (CID 55968842) is 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
The canonical SMILES for 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide is Cc1ccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)/N=C4\CCCN4C)cc3)cs2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
The InChIKey is NBYFXTZHPOEAGS-YYADALCUSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-16-5-7-17(8-6-16)23-25-19(15-31-23)14-22(28)24-18-9-11-20(12-10-18)32(29,30)26-21-4-3-13-27(21)2/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)/b26-21+.
What are the key properties of 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide is sourced from PubChem (CID 55968842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).