N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline

C44H28FN3OS — CID 174247574

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline
SMILESFc1ccc(-c2cccc(N(c3ccc(-c4ccc5nc(-c6ccccc6)sc5c4)cc3)c3cccc(-c4nc5ccccc5o4)c3)c2)cc1
InChIInChI=1S/C44H28FN3OS/c45-35-21-16-29(17-22-35)32-10-6-12-37(26-32)48(38-13-7-11-34(27-38)43-46-39-14-4-5-15-41(39)49-43)36-23-18-30(19-24-36)33-20-25-40-42(28-33)50-44(47-40)31-8-2-1-3-9-31/h1-28H
InChIKeyOSMXRWMVETUUBX-UHFFFAOYSA-N
MW665.79 g/mol
LogP12.71
Rot. Bonds7

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline (PubChem CID 174247574) has the molecular formula C44H28FN3OS and a molecular weight of 665.79 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline
PubChem CID174247574
Molecular FormulaC44H28FN3OS
Molecular Weight665.79 g/mol
Exact Mass665.19
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline
SMILESFc1ccc(-c2cccc(N(c3ccc(-c4ccc5nc(-c6ccccc6)sc5c4)cc3)c3cccc(-c4nc5ccccc5o4)c3)c2)cc1
InChIInChI=1S/C44H28FN3OS/c45-35-21-16-29(17-22-35)32-10-6-12-37(26-32)48(38-13-7-11-34(27-38)43-46-39-14-4-5-15-41(39)49-43)36-23-18-30(19-24-36)33-20-25-40-42(28-33)50-44(47-40)31-8-2-1-3-9-31/h1-28H
InChIKeyOSMXRWMVETUUBX-UHFFFAOYSA-N
XLogP12.71
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline (CID 174247574) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline is Fc1ccc(-c2cccc(N(c3ccc(-c4ccc5nc(-c6ccccc6)sc5c4)cc3)c3cccc(-c4nc5ccccc5o4)c3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline?
The InChIKey is OSMXRWMVETUUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28FN3OS/c45-35-21-16-29(17-22-35)32-10-6-12-37(26-32)48(38-13-7-11-34(27-38)43-46-39-14-4-5-15-41(39)49-43)36-23-18-30(19-24-36)33-20-25-40-42(28-33)50-44(47-40)31-8-2-1-3-9-31/h1-28H.
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline has a molecular weight of 665.79 g/mol, XLogP of 12.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline is sourced from PubChem (CID 174247574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).