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

C37H30N4OS — CID 72546775

IUPAC4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESCOc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C37H30N4OS/c1-42-32-18-15-29(16-19-32)34-21-30(17-20-33(34)37-40-35-9-5-6-10-36(35)43-37)39-23-31-22-38-25-41(31)24-26-11-13-28(14-12-26)27-7-3-2-4-8-27/h2-22,25,39H,23-24H2,1H3
InChIKeyUKKYGOCNBQSDIE-UHFFFAOYSA-N
MW578.74 g/mol
LogP9.16
Rot. Bonds9

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

4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline (PubChem CID 72546775) has the molecular formula C37H30N4OS and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
PubChem CID72546775
Molecular FormulaC37H30N4OS
Molecular Weight578.74 g/mol
Exact Mass578.21
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESCOc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C37H30N4OS/c1-42-32-18-15-29(16-19-32)34-21-30(17-20-33(34)37-40-35-9-5-6-10-36(35)43-37)39-23-31-22-38-25-41(31)24-26-11-13-28(14-12-26)27-7-3-2-4-8-27/h2-22,25,39H,23-24H2,1H3
InChIKeyUKKYGOCNBQSDIE-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)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline (CID 72546775) is 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline is COc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccc4)cc3)ccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The InChIKey is UKKYGOCNBQSDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4OS/c1-42-32-18-15-29(16-19-32)34-21-30(17-20-33(34)37-40-35-9-5-6-10-36(35)43-37)39-23-31-22-38-25-41(31)24-26-11-13-28(14-12-26)27-7-3-2-4-8-27/h2-22,25,39H,23-24H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline?
4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline 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)-3-(4-methoxyphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline is sourced from PubChem (CID 72546775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).