[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine

C24H22FN5OS — CID 123248626

IUPAC[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine
SMILES[H]/N=C(\c1nc(C)sc1-c1ccc(F)cc1)N1CC(=C)CC1c1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C24H22FN5OS/c1-13-10-20(24-28-18-9-8-17(31-3)11-19(18)29-24)30(12-13)23(26)21-22(32-14(2)27-21)15-4-6-16(25)7-5-15/h4-9,11,20,26H,1,10,12H2,2-3H3,(H,28,29)/b26-23+
InChIKeyDXLKEMGERRTYJJ-WNAAXNPUSA-N
MW447.54 g/mol
LogP5.47
Rot. Bonds4

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine (PubChem CID 123248626) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine
PubChem CID123248626
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine
SMILES[H]/N=C(\c1nc(C)sc1-c1ccc(F)cc1)N1CC(=C)CC1c1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C24H22FN5OS/c1-13-10-20(24-28-18-9-8-17(31-3)11-19(18)29-24)30(12-13)23(26)21-22(32-14(2)27-21)15-4-6-16(25)7-5-15/h4-9,11,20,26H,1,10,12H2,2-3H3,(H,28,29)/b26-23+
InChIKeyDXLKEMGERRTYJJ-WNAAXNPUSA-N
XLogP5.47
TPSA77.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
CID 1117871
4-(4-methoxyphenyl)-N-[1-(1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 24789400
2-{1-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-pyrrolidin-2-yl}-1-propyl-1H-benzoimidazole
CID 24789415
2-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-6-methoxy-1H-benzimidazole
CID 45784289
1-[2-[4-[4-(6-methoxy-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 71677964
1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one
CID 71678460
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-(4-methoxyindol-1-yl)ethanone
CID 71679145
US9732075, Example 5.78
CID 118127075
US9732075, Example 6.33
CID 118127079
US9732075, Example 5.245
CID 118127111
US9732075, Example 5.246
CID 118127140
US9732075, Example 6.29
CID 118127301

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine (CID 123248626) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine is [H]/N=C(\c1nc(C)sc1-c1ccc(F)cc1)N1CC(=C)CC1c1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine?
The InChIKey is DXLKEMGERRTYJJ-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-13-10-20(24-28-18-9-8-17(31-3)11-19(18)29-24)30(12-13)23(26)21-22(32-14(2)27-21)15-4-6-16(25)7-5-15/h4-9,11,20,26H,1,10,12H2,2-3H3,(H,28,29)/b26-23+.
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine has a molecular weight of 447.54 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanimine is sourced from PubChem (CID 123248626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).