6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole

C21H11N3OS2 — CID 137391399

IUPAC6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole
SMILESc1cnc2sc(-c3ccc4sc(-c5ccc6ncoc6c5)nc4c3)cc2c1
InChIInChI=1S/C21H11N3OS2/c1-2-13-10-19(27-20(13)22-7-1)12-4-6-18-16(8-12)24-21(26-18)14-3-5-15-17(9-14)25-11-23-15/h1-11H
InChIKeyVTTNTZCSDOAGGS-UHFFFAOYSA-N
MW385.47 g/mol
LogP6.38
Rot. Bonds2

About 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole

6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole (PubChem CID 137391399) has the molecular formula C21H11N3OS2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole
PubChem CID137391399
Molecular FormulaC21H11N3OS2
Molecular Weight385.47 g/mol
Exact Mass385.03
IUPAC Name6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole
SMILESc1cnc2sc(-c3ccc4sc(-c5ccc6ncoc6c5)nc4c3)cc2c1
InChIInChI=1S/C21H11N3OS2/c1-2-13-10-19(27-20(13)22-7-1)12-4-6-18-16(8-12)24-21(26-18)14-3-5-15-17(9-14)25-11-23-15/h1-11H
InChIKeyVTTNTZCSDOAGGS-UHFFFAOYSA-N
XLogP6.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole (CID 137391399) is 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole is c1cnc2sc(-c3ccc4sc(-c5ccc6ncoc6c5)nc4c3)cc2c1.
What is the InChIKey of 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole?
The InChIKey is VTTNTZCSDOAGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3OS2/c1-2-13-10-19(27-20(13)22-7-1)12-4-6-18-16(8-12)24-21(26-18)14-3-5-15-17(9-14)25-11-23-15/h1-11H.
What are the key properties of 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole?
6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole has a molecular weight of 385.47 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-thieno[2,3-b]pyridin-2-yl-1,3-benzothiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 137391399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).