2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine

C20H14N4S2 — CID 3147179

IUPAC2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5s4)c3)sc2c1
InChIInChI=1S/C20H14N4S2/c21-13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22)10-18(16)26-20/h1-10H,21-22H2
InChIKeyMKYJBTAMWBOZBQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.40
Rot. Bonds2

About 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine

2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine (PubChem CID 3147179) has the molecular formula C20H14N4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
PubChem CID3147179
Molecular FormulaC20H14N4S2
Molecular Weight374.49 g/mol
Exact Mass374.07
IUPAC Name2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5s4)c3)sc2c1
InChIInChI=1S/C20H14N4S2/c21-13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22)10-18(16)26-20/h1-10H,21-22H2
InChIKeyMKYJBTAMWBOZBQ-UHFFFAOYSA-N
XLogP5.40
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
CID 107954879
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one
CID 114040008
N-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168522916
2-(1-methylpyrazol-4-yl)-1,3-benzothiazol-6-amine
CID 66201319
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
CID 113461111
3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline
CID 138749726

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine (CID 3147179) is 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5s4)c3)sc2c1.
What is the InChIKey of 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
The InChIKey is MKYJBTAMWBOZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S2/c21-13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22)10-18(16)26-20/h1-10H,21-22H2.
What are the key properties of 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine has a molecular weight of 374.49 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 3147179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).