2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium

C20H11N4OS2+ — CID 170245176

IUPAC2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium
SMILESc1ccc2o[n+](-c3cc4nc(-c5ccc6cnsc6c5)sc4cn3)cc2c1
InChIInChI=1S/C20H11N4OS2/c1-2-4-16-14(3-1)11-24(25-16)19-8-15-18(10-21-19)26-20(23-15)12-5-6-13-9-22-27-17(13)7-12/h1-11H/q+1
InChIKeyZVEYYYUSHPKYPX-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.99
Rot. Bonds2

About 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium

2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium (PubChem CID 170245176) has the molecular formula C20H11N4OS2+ and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium
PubChem CID170245176
Molecular FormulaC20H11N4OS2+
Molecular Weight387.47 g/mol
Exact Mass387.04
IUPAC Name2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium
SMILESc1ccc2o[n+](-c3cc4nc(-c5ccc6cnsc6c5)sc4cn3)cc2c1
InChIInChI=1S/C20H11N4OS2/c1-2-4-16-14(3-1)11-24(25-16)19-8-15-18(10-21-19)26-20(23-15)12-5-6-13-9-22-27-17(13)7-12/h1-11H/q+1
InChIKeyZVEYYYUSHPKYPX-UHFFFAOYSA-N
XLogP4.99
TPSA55.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium?
The IUPAC name of 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium (CID 170245176) is 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium.
What is the SMILES notation for 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium?
The canonical SMILES for 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium is c1ccc2o[n+](-c3cc4nc(-c5ccc6cnsc6c5)sc4cn3)cc2c1.
What is the InChIKey of 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium?
The InChIKey is ZVEYYYUSHPKYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N4OS2/c1-2-4-16-14(3-1)11-24(25-16)19-8-15-18(10-21-19)26-20(23-15)12-5-6-13-9-22-27-17(13)7-12/h1-11H/q+1.
What are the key properties of 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium?
2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium has a molecular weight of 387.47 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-benzothiazol-6-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-1,2-benzoxazol-2-ium is sourced from PubChem (CID 170245176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).