N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine

C25H16N2S2 — CID 166918168

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc2sc(-c3ccc(Nc4ccc5c(c4)sc4ccccc45)cc3)nc2c1
InChIInChI=1S/C25H16N2S2/c1-3-7-22-19(5-1)20-14-13-18(15-24(20)28-22)26-17-11-9-16(10-12-17)25-27-21-6-2-4-8-23(21)29-25/h1-15,26H
InChIKeyHKWGDPQQVYHZBM-UHFFFAOYSA-N
MW408.55 g/mol
LogP8.07
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 166918168) has the molecular formula C25H16N2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
PubChem CID166918168
Molecular FormulaC25H16N2S2
Molecular Weight408.55 g/mol
Exact Mass408.08
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc2sc(-c3ccc(Nc4ccc5c(c4)sc4ccccc45)cc3)nc2c1
InChIInChI=1S/C25H16N2S2/c1-3-7-22-19(5-1)20-14-13-18(15-24(20)28-22)26-17-11-9-16(10-12-17)25-27-21-6-2-4-8-23(21)29-25/h1-15,26H
InChIKeyHKWGDPQQVYHZBM-UHFFFAOYSA-N
XLogP8.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzothiophen-3-ylpyridin-4-amine
CID 137471578
N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 166918119
N-phenanthren-2-yldibenzothiophen-3-amine
CID 166647228
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-ethynylaniline
CID 151910033
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-thiazol-2-yl)aniline
CID 90070811
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(2,3-dihydro-1,3-benzothiazol-2-yl)aniline
CID 166960409
2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
CID 174247864

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine (CID 166918168) is N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine is c1ccc2sc(-c3ccc(Nc4ccc5c(c4)sc4ccccc45)cc3)nc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is HKWGDPQQVYHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2S2/c1-3-7-22-19(5-1)20-14-13-18(15-24(20)28-22)26-17-11-9-16(10-12-17)25-27-21-6-2-4-8-23(21)29-25/h1-15,26H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 408.55 g/mol, XLogP of 8.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 166918168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).