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

C20H14N4S2 — CID 4649602

IUPAC2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3ccccc3-c3nc4ccc(N)cc4s3)sc2c1
InChIInChI=1S/C20H14N4S2/c21-11-5-7-15-17(9-11)25-19(23-15)13-3-1-2-4-14(13)20-24-16-8-6-12(22)10-18(16)26-20/h1-10H,21-22H2
InChIKeyBGFNDIZHSWKAKW-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.40
Rot. Bonds2

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

2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine (PubChem CID 4649602) has the molecular formula C20H14N4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
PubChem CID4649602
Molecular FormulaC20H14N4S2
Molecular Weight374.49 g/mol
Exact Mass374.07
IUPAC Name2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(-c3ccccc3-c3nc4ccc(N)cc4s3)sc2c1
InChIInChI=1S/C20H14N4S2/c21-11-5-7-15-17(9-11)25-19(23-15)13-3-1-2-4-14(13)20-24-16-8-6-12(22)10-18(16)26-20/h1-10H,21-22H2
InChIKeyBGFNDIZHSWKAKW-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-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699
2-(2-aminophenyl)-1,3-benzothiazol-6-ol
CID 149215571
CID 143962463
CID 143962463
3-(1,3-benzothiazol-2-yl)-4-bromoaniline
CID 113281149
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-(2,4,6-trifluorophenyl)-1,3-benzothiazol-6-amine
CID 66202280
2-(3-ethyl-6-methylpyridazin-4-yl)-1,3-benzothiazol-6-amine
CID 104673194
3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 114002272
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
5-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-3-amine
CID 117472107
2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 66201515

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine (CID 4649602) is 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(-c3ccccc3-c3nc4ccc(N)cc4s3)sc2c1.
What is the InChIKey of 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
The InChIKey is BGFNDIZHSWKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S2/c21-11-5-7-15-17(9-11)25-19(23-15)13-3-1-2-4-14(13)20-24-16-8-6-12(22)10-18(16)26-20/h1-10H,21-22H2.
What are the key properties of 2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine?
2-[2-(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-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 4649602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).