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

C37H30N4S — CID 72546535

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCc1ccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C37H30N4S/c1-26-11-15-28(16-12-26)29-17-13-27(14-18-29)24-41-25-38-22-32(41)23-39-31-19-20-33(34(21-31)30-7-3-2-4-8-30)37-40-35-9-5-6-10-36(35)42-37/h2-22,25,39H,23-24H2,1H3
InChIKeySNYYTFREKSWODQ-UHFFFAOYSA-N
MW562.74 g/mol
LogP9.46
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72546535) has the molecular formula C37H30N4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72546535
Molecular FormulaC37H30N4S
Molecular Weight562.74 g/mol
Exact Mass562.22
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCc1ccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C37H30N4S/c1-26-11-15-28(16-12-26)29-17-13-27(14-18-29)24-41-25-38-22-32(41)23-39-31-19-20-33(34(21-31)30-7-3-2-4-8-30)37-40-35-9-5-6-10-36(35)42-37/h2-22,25,39H,23-24H2,1H3
InChIKeySNYYTFREKSWODQ-UHFFFAOYSA-N
XLogP9.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72546535) is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is Cc1ccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is SNYYTFREKSWODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4S/c1-26-11-15-28(16-12-26)29-17-13-27(14-18-29)24-41-25-38-22-32(41)23-39-31-19-20-33(34(21-31)30-7-3-2-4-8-30)37-40-35-9-5-6-10-36(35)42-37/h2-22,25,39H,23-24H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 562.74 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72546535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).