N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline

C43H26N4OS2 — CID 163656216

IUPACN-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline
SMILESc1ccc2cc3sc(-c4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)nc3cc2c1
InChIInChI=1S/C43H26N4OS2/c1-2-8-31-26-40-37(25-30(31)7-1)46-43(50-40)29-17-23-34(24-18-29)47(32-19-13-27(14-20-32)41-44-35-9-3-5-11-38(35)48-41)33-21-15-28(16-22-33)42-45-36-10-4-6-12-39(36)49-42/h1-26H
InChIKeyIQLLRMGAZTYLPO-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.67
Rot. Bonds6

About N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline

N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline (PubChem CID 163656216) has the molecular formula C43H26N4OS2 and a molecular weight of 678.84 g/mol. Its IUPAC name is N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound NameN-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline
PubChem CID163656216
Molecular FormulaC43H26N4OS2
Molecular Weight678.84 g/mol
Exact Mass678.15
IUPAC NameN-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline
SMILESc1ccc2cc3sc(-c4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)nc3cc2c1
InChIInChI=1S/C43H26N4OS2/c1-2-8-31-26-40-37(25-30(31)7-1)46-43(50-40)29-17-23-34(24-18-29)47(32-19-13-27(14-20-32)41-44-35-9-3-5-11-38(35)48-41)33-21-15-28(16-22-33)42-45-36-10-4-6-12-39(36)49-42/h1-26H
InChIKeyIQLLRMGAZTYLPO-UHFFFAOYSA-N
XLogP12.67
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 21959451
CID 21959451
CID 16815504
CID 16815504
CID 129148140
CID 129148140
CID 134223477
CID 134223477
CID 134223493
CID 134223493
CID 134223776
CID 134223776
CID 163668665
CID 163668665
CID 58028267
CID 58028267
CID 60068051
CID 60068051
CID 72639574
CID 72639574
CID 155366211
CID 155366211
CID 155645285
CID 155645285

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline?
The IUPAC name of N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline (CID 163656216) is N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline is c1ccc2cc3sc(-c4ccc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)nc3cc2c1.
What is the InChIKey of N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline?
The InChIKey is IQLLRMGAZTYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4OS2/c1-2-8-31-26-40-37(25-30(31)7-1)46-43(50-40)29-17-23-34(24-18-29)47(32-19-13-27(14-20-32)41-44-35-9-3-5-11-38(35)48-41)33-21-15-28(16-22-33)42-45-36-10-4-6-12-39(36)49-42/h1-26H.
What are the key properties of N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline?
N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline has a molecular weight of 678.84 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 163656216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).