4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole

C26H17F3N4OS — CID 157175063

IUPAC4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole
SMILES[C-]#[N+]c1ccc(-c2csc(Cc3cc4nc(-c5cccc(OC(F)(F)F)c5)[nH]c4cc3C)n2)cc1
InChIInChI=1S/C26H17F3N4OS/c1-15-10-21-22(33-25(32-21)17-4-3-5-20(11-17)34-26(27,28)29)12-18(15)13-24-31-23(14-35-24)16-6-8-19(30-2)9-7-16/h3-12,14H,13H2,1H3,(H,32,33)
InChIKeyANXHNPFWFLPNSE-UHFFFAOYSA-N
MW490.51 g/mol
LogP7.70
Rot. Bonds5

About 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole

4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole (PubChem CID 157175063) has the molecular formula C26H17F3N4OS and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole
PubChem CID157175063
Molecular FormulaC26H17F3N4OS
Molecular Weight490.51 g/mol
Exact Mass490.11
IUPAC Name4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole
SMILES[C-]#[N+]c1ccc(-c2csc(Cc3cc4nc(-c5cccc(OC(F)(F)F)c5)[nH]c4cc3C)n2)cc1
InChIInChI=1S/C26H17F3N4OS/c1-15-10-21-22(33-25(32-21)17-4-3-5-20(11-17)34-26(27,28)29)12-18(15)13-24-31-23(14-35-24)16-6-8-19(30-2)9-7-16/h3-12,14H,13H2,1H3,(H,32,33)
InChIKeyANXHNPFWFLPNSE-UHFFFAOYSA-N
XLogP7.70
TPSA55.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole (CID 157175063) is 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole is [C-]#[N+]c1ccc(-c2csc(Cc3cc4nc(-c5cccc(OC(F)(F)F)c5)[nH]c4cc3C)n2)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole?
The InChIKey is ANXHNPFWFLPNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4OS/c1-15-10-21-22(33-25(32-21)17-4-3-5-20(11-17)34-26(27,28)29)12-18(15)13-24-31-23(14-35-24)16-6-8-19(30-2)9-7-16/h3-12,14H,13H2,1H3,(H,32,33).
What are the key properties of 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole?
4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole has a molecular weight of 490.51 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)-2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 157175063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).