1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol

C26H16N2OS2 — CID 4068169

IUPAC1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C26H16N2OS2/c29-22-14-13-16-7-1-2-8-17(16)18(22)15-19(25-27-20-9-3-5-11-23(20)30-25)26-28-21-10-4-6-12-24(21)31-26/h1-15,29H
InChIKeyQSTHGQQKKLEFQL-UHFFFAOYSA-N
MW436.56 g/mol
LogP7.35
Rot. Bonds3

About 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol

1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol (PubChem CID 4068169) has the molecular formula C26H16N2OS2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol
PubChem CID4068169
Molecular FormulaC26H16N2OS2
Molecular Weight436.56 g/mol
Exact Mass436.07
IUPAC Name1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C26H16N2OS2/c29-22-14-13-16-7-1-2-8-17(16)18(22)15-19(25-27-20-9-3-5-11-23(20)30-25)26-28-21-10-4-6-12-24(21)31-26/h1-15,29H
InChIKeyQSTHGQQKKLEFQL-UHFFFAOYSA-N
XLogP7.35
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol?
The IUPAC name of 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol (CID 4068169) is 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol?
The canonical SMILES for 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol is Oc1ccc2ccccc2c1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol?
The InChIKey is QSTHGQQKKLEFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2OS2/c29-22-14-13-16-7-1-2-8-17(16)18(22)15-19(25-27-20-9-3-5-11-23(20)30-25)26-28-21-10-4-6-12-24(21)31-26/h1-15,29H.
What are the key properties of 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol?
1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol has a molecular weight of 436.56 g/mol, XLogP of 7.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]naphthalen-2-ol is sourced from PubChem (CID 4068169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).