6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine

C21H12N4O2S — CID 123411823

IUPAC6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(-c3ccc4ocnc4c3-c3nc4ccccc4s3)ccc12
InChIInChI=1S/C21H12N4O2S/c22-20-13-6-5-11(9-16(13)27-25-20)12-7-8-15-19(23-10-26-15)18(12)21-24-14-3-1-2-4-17(14)28-21/h1-10H,(H2,22,25)
InChIKeyGINJFCYFHDNXIY-UHFFFAOYSA-N
MW384.42 g/mol
LogP5.49
Rot. Bonds2

About 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine

6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine (PubChem CID 123411823) has the molecular formula C21H12N4O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine
PubChem CID123411823
Molecular FormulaC21H12N4O2S
Molecular Weight384.42 g/mol
Exact Mass384.07
IUPAC Name6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(-c3ccc4ocnc4c3-c3nc4ccccc4s3)ccc12
InChIInChI=1S/C21H12N4O2S/c22-20-13-6-5-11(9-16(13)27-25-20)12-7-8-15-19(23-10-26-15)18(12)21-24-14-3-1-2-4-17(14)28-21/h1-10H,(H2,22,25)
InChIKeyGINJFCYFHDNXIY-UHFFFAOYSA-N
XLogP5.49
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.42
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine with MolForge

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Related Compounds

Benzo[e][1,3]benzoxazole;1,3-benzothiazole
CID 67881799
7-(1,2-benzothiazol-3-yl)-4-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-(1,2-benzoxazol-3-yl)-1,3-benzoxazole
CID 137161836
2-[2-(1,2-Benzoxazol-6-yl)-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 139379682
7-Methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 155467703
7-Methyl-6-[7-methyl-5-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 156289689

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine (CID 123411823) is 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine is Nc1noc2cc(-c3ccc4ocnc4c3-c3nc4ccccc4s3)ccc12.
What is the InChIKey of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?
The InChIKey is GINJFCYFHDNXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O2S/c22-20-13-6-5-11(9-16(13)27-25-20)12-7-8-15-19(23-10-26-15)18(12)21-24-14-3-1-2-4-17(14)28-21/h1-10H,(H2,22,25).
What are the key properties of 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine?
6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine has a molecular weight of 384.42 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzothiazol-2-yl)-1,3-benzoxazol-5-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 123411823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).