2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine

C21H14N2S — CID 129095754

IUPAC2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine
SMILESNc1ccc2c(ccc3ccc4sc(-c5ccccc5)nc4c32)c1
InChIInChI=1S/C21H14N2S/c22-16-9-10-17-15(12-16)7-6-13-8-11-18-20(19(13)17)23-21(24-18)14-4-2-1-3-5-14/h1-12H,22H2
InChIKeyXBTISLOZFFYYGK-UHFFFAOYSA-N
MW326.42 g/mol
LogP5.85
Rot. Bonds1

About 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine

2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine (PubChem CID 129095754) has the molecular formula C21H14N2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine.

Molecular Properties

Compound Name2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine
PubChem CID129095754
Molecular FormulaC21H14N2S
Molecular Weight326.42 g/mol
Exact Mass326.09
IUPAC Name2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine
SMILESNc1ccc2c(ccc3ccc4sc(-c5ccccc5)nc4c32)c1
InChIInChI=1S/C21H14N2S/c22-16-9-10-17-15(12-16)7-6-13-8-11-18-20(19(13)17)23-21(24-18)14-4-2-1-3-5-14/h1-12H,22H2
InChIKeyXBTISLOZFFYYGK-UHFFFAOYSA-N
XLogP5.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 174323293
2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole
CID 129095223
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 126614324
4-amino-2-phenyl-1,3-benzothiazol-5-ol
CID 54396314
hexahelicene-3,14-diamine
CID 102491196
N,N-dinaphthalen-2-yl-2-(4-propan-2-ylphenyl)naphtho[1,2-e][1,3]benzothiazol-10-amine
CID 176877802
9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e][1,3]benzothiazole
CID 159319069
2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole
CID 162218387
9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 163783401
9,9-dimethyl-N-phenyl-N-[4-(2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)naphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)naphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine
CID 167652149
N-dibenzofuran-2-yl-N,2,6-triphenylnaphtho[1,2-e][1,3]benzothiazol-10-amine
CID 177112720
9-chloro-2-phenyl-10,11-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 163652443

Frequently Asked Questions

What is the IUPAC name of 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine?
The IUPAC name of 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine (CID 129095754) is 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine.
What is the SMILES notation for 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine?
The canonical SMILES for 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine is Nc1ccc2c(ccc3ccc4sc(-c5ccccc5)nc4c32)c1.
What is the InChIKey of 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine?
The InChIKey is XBTISLOZFFYYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2S/c22-16-9-10-17-15(12-16)7-6-13-8-11-18-20(19(13)17)23-21(24-18)14-4-2-1-3-5-14/h1-12H,22H2.
What are the key properties of 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine?
2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine has a molecular weight of 326.42 g/mol, XLogP of 5.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine is sourced from PubChem (CID 129095754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).