N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline

C26H19N3S2 — CID 166960409

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline
SMILESc1ccc2c(c1)NC(c1ccc(Nc3ccc(-c4nc5ccccc5s4)cc3)cc1)S2
InChIInChI=1S/C26H19N3S2/c1-3-7-23-21(5-1)28-25(30-23)17-9-13-19(14-10-17)27-20-15-11-18(12-16-20)26-29-22-6-2-4-8-24(22)31-26/h1-16,25,27-28H
InChIKeyPPIJHLYLUNXBHF-UHFFFAOYSA-N
MW437.59 g/mol
LogP7.92
Rot. Bonds4

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline (PubChem CID 166960409) has the molecular formula C26H19N3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline
PubChem CID166960409
Molecular FormulaC26H19N3S2
Molecular Weight437.59 g/mol
Exact Mass437.10
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline
SMILESc1ccc2c(c1)NC(c1ccc(Nc3ccc(-c4nc5ccccc5s4)cc3)cc1)S2
InChIInChI=1S/C26H19N3S2/c1-3-7-23-21(5-1)28-25(30-23)17-9-13-19(14-10-17)27-20-15-11-18(12-16-20)26-29-22-6-2-4-8-24(22)31-26/h1-16,25,27-28H
InChIKeyPPIJHLYLUNXBHF-UHFFFAOYSA-N
XLogP7.92
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-1,3-benzothiazole
CID 129361833
2-[4-[3-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-5-phenylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzothiazole
CID 167017528
N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 166918168
2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
CID 167132211
1-(1,3-benzothiazol-2-yl)-2-(2,3-dihydro-1,3-benzothiazol-2-yl)hydrazine
CID 91400826
N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 166918119
2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
CID 167132212
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline
CID 151910033
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
[4-(1,3-benzothiazol-2-yl)phenoxy]phosphane
CID 59576597
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline (CID 166960409) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline is c1ccc2c(c1)NC(c1ccc(Nc3ccc(-c4nc5ccccc5s4)cc3)cc1)S2.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
The InChIKey is PPIJHLYLUNXBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3S2/c1-3-7-23-21(5-1)28-25(30-23)17-9-13-19(14-10-17)27-20-15-11-18(12-16-20)26-29-22-6-2-4-8-24(22)31-26/h1-16,25,27-28H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline has a molecular weight of 437.59 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 166960409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).