6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole

C19H12N2O2S — CID 90095974

IUPAC6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole
SMILESc1cnc(-c2ccc3c(c2)OCO3)c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C19H12N2O2S/c1-2-14(12-3-5-15-18(9-12)24-10-21-15)19(20-7-1)13-4-6-16-17(8-13)23-11-22-16/h1-10H,11H2
InChIKeyVQRWNJBKKGAQHJ-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.75
Rot. Bonds2

About 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole

6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 90095974) has the molecular formula C19H12N2O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID90095974
Molecular FormulaC19H12N2O2S
Molecular Weight332.38 g/mol
Exact Mass332.06
IUPAC Name6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole
SMILESc1cnc(-c2ccc3c(c2)OCO3)c(-c2ccc3ncsc3c2)c1
InChIInChI=1S/C19H12N2O2S/c1-2-14(12-3-5-15-18(9-12)24-10-21-15)19(20-7-1)13-4-6-16-17(8-13)23-11-22-16/h1-10H,11H2
InChIKeyVQRWNJBKKGAQHJ-UHFFFAOYSA-N
XLogP4.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole (CID 90095974) is 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole is c1cnc(-c2ccc3c(c2)OCO3)c(-c2ccc3ncsc3c2)c1.
What is the InChIKey of 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is VQRWNJBKKGAQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2S/c1-2-14(12-3-5-15-18(9-12)24-10-21-15)19(20-7-1)13-4-6-16-17(8-13)23-11-22-16/h1-10H,11H2.
What are the key properties of 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole?
6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 332.38 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 90095974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).