4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline

C37H30N4OS — CID 72544202

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCOc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
InChIInChI=1S/C37H30N4OS/c1-42-35-20-28(26-10-4-2-5-11-26)16-17-29(35)24-41-25-38-22-31(41)23-39-30-18-19-32(33(21-30)27-12-6-3-7-13-27)37-40-34-14-8-9-15-36(34)43-37/h2-22,25,39H,23-24H2,1H3
InChIKeyHZPADNALHXOXJE-UHFFFAOYSA-N
MW578.74 g/mol
LogP9.16
Rot. Bonds9

About 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline

4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72544202) has the molecular formula C37H30N4OS and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72544202
Molecular FormulaC37H30N4OS
Molecular Weight578.74 g/mol
Exact Mass578.21
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCOc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
InChIInChI=1S/C37H30N4OS/c1-42-35-20-28(26-10-4-2-5-11-26)16-17-29(35)24-41-25-38-22-31(41)23-39-30-18-19-32(33(21-30)27-12-6-3-7-13-27)37-40-34-14-8-9-15-36(34)43-37/h2-22,25,39H,23-24H2,1H3
InChIKeyHZPADNALHXOXJE-UHFFFAOYSA-N
XLogP9.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72544202) is 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline is COc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is HZPADNALHXOXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4OS/c1-42-35-20-28(26-10-4-2-5-11-26)16-17-29(35)24-41-25-38-22-31(41)23-39-30-18-19-32(33(21-30)27-12-6-3-7-13-27)37-40-34-14-8-9-15-36(34)43-37/h2-22,25,39H,23-24H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 578.74 g/mol, XLogP of 9.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[[3-[(2-methoxy-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72544202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).