2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol

C36H28N4OS — CID 72546293

IUPAC2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol
SMILESOc1ccccc1-c1ccc(Cn2cncc2CNc2ccc(-c3nc4ccccc4s3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C36H28N4OS/c41-34-12-6-4-10-30(34)27-16-14-25(15-17-27)23-40-24-37-21-29(40)22-38-28-18-19-31(32(20-28)26-8-2-1-3-9-26)36-39-33-11-5-7-13-35(33)42-36/h1-21,24,38,41H,22-23H2
InChIKeyDLWUHGGLBJOGDJ-UHFFFAOYSA-N
MW564.71 g/mol
LogP8.86
Rot. Bonds8

About 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol

2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol (PubChem CID 72546293) has the molecular formula C36H28N4OS and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol.

Molecular Properties

Compound Name2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol
PubChem CID72546293
Molecular FormulaC36H28N4OS
Molecular Weight564.71 g/mol
Exact Mass564.20
IUPAC Name2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol
SMILESOc1ccccc1-c1ccc(Cn2cncc2CNc2ccc(-c3nc4ccccc4s3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C36H28N4OS/c41-34-12-6-4-10-30(34)27-16-14-25(15-17-27)23-40-24-37-21-29(40)22-38-28-18-19-31(32(20-28)26-8-2-1-3-9-26)36-39-33-11-5-7-13-35(33)42-36/h1-21,24,38,41H,22-23H2
InChIKeyDLWUHGGLBJOGDJ-UHFFFAOYSA-N
XLogP8.86
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol?
The IUPAC name of 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol (CID 72546293) is 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol.
What is the SMILES notation for 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol?
The canonical SMILES for 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol is Oc1ccccc1-c1ccc(Cn2cncc2CNc2ccc(-c3nc4ccccc4s3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol?
The InChIKey is DLWUHGGLBJOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4OS/c41-34-12-6-4-10-30(34)27-16-14-25(15-17-27)23-40-24-37-21-29(40)22-38-28-18-19-31(32(20-28)26-8-2-1-3-9-26)36-39-33-11-5-7-13-35(33)42-36/h1-21,24,38,41H,22-23H2.
What are the key properties of 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol?
2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol has a molecular weight of 564.71 g/mol, XLogP of 8.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]phenyl]phenol is sourced from PubChem (CID 72546293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).