(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid

C23H20FN3O3S — CID 162071839

IUPAC(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid
SMILESCc1sc(-c2ccccc2)nc1CC(=O)C[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-13-19(27-22(31-13)14-5-3-2-4-6-14)12-17(28)9-15(23(29)30)10-21-25-18-8-7-16(24)11-20(18)26-21/h2-8,11,15H,9-10,12H2,1H3,(H,25,26)(H,29,30)/t15-/m1/s1
InChIKeyZBEQVELVGPAJET-OAHLLOKOSA-N
MW437.50 g/mol
LogP4.58
Rot. Bonds8

About (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid

(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid (PubChem CID 162071839) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid
PubChem CID162071839
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid
SMILESCc1sc(-c2ccccc2)nc1CC(=O)C[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-13-19(27-22(31-13)14-5-3-2-4-6-14)12-17(28)9-15(23(29)30)10-21-25-18-8-7-16(24)11-20(18)26-21/h2-8,11,15H,9-10,12H2,1H3,(H,25,26)(H,29,30)/t15-/m1/s1
InChIKeyZBEQVELVGPAJET-OAHLLOKOSA-N
XLogP4.58
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid?
The IUPAC name of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid (CID 162071839) is (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid is Cc1sc(-c2ccccc2)nc1CC(=O)C[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid?
The InChIKey is ZBEQVELVGPAJET-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-13-19(27-22(31-13)14-5-3-2-4-6-14)12-17(28)9-15(23(29)30)10-21-25-18-8-7-16(24)11-20(18)26-21/h2-8,11,15H,9-10,12H2,1H3,(H,25,26)(H,29,30)/t15-/m1/s1.
What are the key properties of (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid?
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid has a molecular weight of 437.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-4-oxopentanoic acid is sourced from PubChem (CID 162071839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).