4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol

C23H16N2O2S2 — CID 3627974

IUPAC4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol
SMILESCOc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C23H16N2O2S2/c1-27-19-13-14(10-11-18(19)26)12-15(22-24-16-6-2-4-8-20(16)28-22)23-25-17-7-3-5-9-21(17)29-23/h2-13,26H,1H3
InChIKeyOPOUVDRIHWIEOD-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.21
Rot. Bonds4

About 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol

4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol (PubChem CID 3627974) has the molecular formula C23H16N2O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol
PubChem CID3627974
Molecular FormulaC23H16N2O2S2
Molecular Weight416.53 g/mol
Exact Mass416.07
IUPAC Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol
SMILESCOc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C23H16N2O2S2/c1-27-19-13-14(10-11-18(19)26)12-15(22-24-16-6-2-4-8-20(16)28-22)23-25-17-7-3-5-9-21(17)29-23/h2-13,26H,1H3
InChIKeyOPOUVDRIHWIEOD-UHFFFAOYSA-N
XLogP6.21
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol (CID 3627974) is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol is COc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)ccc1O.
What is the InChIKey of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol?
The InChIKey is OPOUVDRIHWIEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S2/c1-27-19-13-14(10-11-18(19)26)12-15(22-24-16-6-2-4-8-20(16)28-22)23-25-17-7-3-5-9-21(17)29-23/h2-13,26H,1H3.
What are the key properties of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol?
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol has a molecular weight of 416.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol is sourced from PubChem (CID 3627974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).