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

C37H30N4S — CID 72546537

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCc1cccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/C37H30N4S/c1-26-8-7-11-30(20-26)28-16-14-27(15-17-28)24-41-25-38-22-32(41)23-39-31-18-19-33(34(21-31)29-9-3-2-4-10-29)37-40-35-12-5-6-13-36(35)42-37/h2-22,25,39H,23-24H2,1H3
InChIKeyLSYCAFDLJXFOJJ-UHFFFAOYSA-N
MW562.74 g/mol
LogP9.46
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72546537) 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-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72546537
Molecular FormulaC37H30N4S
Molecular Weight562.74 g/mol
Exact Mass562.22
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCc1cccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/C37H30N4S/c1-26-8-7-11-30(20-26)28-16-14-27(15-17-28)24-41-25-38-22-32(41)23-39-31-18-19-33(34(21-31)29-9-3-2-4-10-29)37-40-35-12-5-6-13-36(35)42-37/h2-22,25,39H,23-24H2,1H3
InChIKeyLSYCAFDLJXFOJJ-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-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72546537) is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is Cc1cccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is LSYCAFDLJXFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4S/c1-26-8-7-11-30(20-26)28-16-14-27(15-17-28)24-41-25-38-22-32(41)23-39-31-18-19-33(34(21-31)29-9-3-2-4-10-29)37-40-35-12-5-6-13-36(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-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-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-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72546537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).