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

C24H21FN4O2S — CID 118127079

IUPAC[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(F)c2)C1
InChIInChI=1S/C24H21FN4O2S/c1-13-9-20(23-27-18-8-7-17(31-3)11-19(18)28-23)29(12-13)24(30)21-22(32-14(2)26-21)15-5-4-6-16(25)10-15/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,27,28)/t20-/m0/s1
InChIKeyKNGFPSUTROHZQU-FQEVSTJZSA-N
MW448.52 g/mol
LogP5.29
Rot. Bonds4

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

[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118127079) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
PubChem CID118127079
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(F)c2)C1
InChIInChI=1S/C24H21FN4O2S/c1-13-9-20(23-27-18-8-7-17(31-3)11-19(18)28-23)29(12-13)24(30)21-22(32-14(2)26-21)15-5-4-6-16(25)10-15/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,27,28)/t20-/m0/s1
InChIKeyKNGFPSUTROHZQU-FQEVSTJZSA-N
XLogP5.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (CID 118127079) is [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(F)c2)C1.
What is the InChIKey of [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The InChIKey is KNGFPSUTROHZQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-13-9-20(23-27-18-8-7-17(31-3)11-19(18)28-23)29(12-13)24(30)21-22(32-14(2)26-21)15-5-4-6-16(25)10-15/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,27,28)/t20-/m0/s1.
What are the key properties of [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 448.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).