2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole

C31H22F3N3O2S — CID 5114711

IUPAC2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cc(C=C(c2nc3ccccc3[nH]2)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H22F3N3O2S/c1-38-27-17-19(13-14-26(27)39-18-20-7-6-8-21(15-20)31(32,33)34)16-22(29-35-23-9-2-3-10-24(23)36-29)30-37-25-11-4-5-12-28(25)40-30/h2-17H,18H2,1H3,(H,35,36)
InChIKeyPPBRWAOJQQLIAT-UHFFFAOYSA-N
MW557.60 g/mol
LogP8.37
Rot. Bonds7

About 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole

2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 5114711) has the molecular formula C31H22F3N3O2S and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole
PubChem CID5114711
Molecular FormulaC31H22F3N3O2S
Molecular Weight557.60 g/mol
Exact Mass557.14
IUPAC Name2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole
SMILESCOc1cc(C=C(c2nc3ccccc3[nH]2)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H22F3N3O2S/c1-38-27-17-19(13-14-26(27)39-18-20-7-6-8-21(15-20)31(32,33)34)16-22(29-35-23-9-2-3-10-24(23)36-29)30-37-25-11-4-5-12-28(25)40-30/h2-17H,18H2,1H3,(H,35,36)
InChIKeyPPBRWAOJQQLIAT-UHFFFAOYSA-N
XLogP8.37
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole (CID 5114711) is 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole is COc1cc(C=C(c2nc3ccccc3[nH]2)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is PPBRWAOJQQLIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O2S/c1-38-27-17-19(13-14-26(27)39-18-20-7-6-8-21(15-20)31(32,33)34)16-22(29-35-23-9-2-3-10-24(23)36-29)30-37-25-11-4-5-12-28(25)40-30/h2-17H,18H2,1H3,(H,35,36).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole?
2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 557.60 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 5114711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).