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

C37H28N4O2S — CID 72544201

IUPAC2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
InChIInChI=1S/C37H28N4O2S/c42-37(43)33-19-27(25-9-3-1-4-10-25)15-16-28(33)23-41-24-38-21-30(41)22-39-29-17-18-31(32(20-29)26-11-5-2-6-12-26)36-40-34-13-7-8-14-35(34)44-36/h1-21,24,39H,22-23H2,(H,42,43)
InChIKeyALAFBKXRHVINDN-UHFFFAOYSA-N
MW592.72 g/mol
LogP8.85
Rot. Bonds9

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

2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid (PubChem CID 72544201) has the molecular formula C37H28N4O2S and a molecular weight of 592.72 g/mol. Its IUPAC name is 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid
PubChem CID72544201
Molecular FormulaC37H28N4O2S
Molecular Weight592.72 g/mol
Exact Mass592.19
IUPAC Name2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
InChIInChI=1S/C37H28N4O2S/c42-37(43)33-19-27(25-9-3-1-4-10-25)15-16-28(33)23-41-24-38-21-30(41)22-39-29-17-18-31(32(20-29)26-11-5-2-6-12-26)36-40-34-13-7-8-14-35(34)44-36/h1-21,24,39H,22-23H2,(H,42,43)
InChIKeyALAFBKXRHVINDN-UHFFFAOYSA-N
XLogP8.85
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid?
The IUPAC name of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid (CID 72544201) is 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid.
What is the SMILES notation for 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid?
The canonical SMILES for 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid is O=C(O)c1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid?
The InChIKey is ALAFBKXRHVINDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O2S/c42-37(43)33-19-27(25-9-3-1-4-10-25)15-16-28(33)23-41-24-38-21-30(41)22-39-29-17-18-31(32(20-29)26-11-5-2-6-12-26)36-40-34-13-7-8-14-35(34)44-36/h1-21,24,39H,22-23H2,(H,42,43).
What are the key properties of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid?
2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid has a molecular weight of 592.72 g/mol, XLogP of 8.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylbenzoic acid is sourced from PubChem (CID 72544201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).