2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol

C24H18N2O2S2 — CID 3306752

IUPAC2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol
SMILESCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C24H18N2O2S2/c1-2-28-16-12-11-15(20(27)14-16)13-17(23-25-18-7-3-5-9-21(18)29-23)24-26-19-8-4-6-10-22(19)30-24/h3-14,27H,2H2,1H3
InChIKeyIXQIINIDLBMHEC-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.60
Rot. Bonds5

About 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol

2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol (PubChem CID 3306752) has the molecular formula C24H18N2O2S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol.

Molecular Properties

Compound Name2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol
PubChem CID3306752
Molecular FormulaC24H18N2O2S2
Molecular Weight430.55 g/mol
Exact Mass430.08
IUPAC Name2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol
SMILESCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C24H18N2O2S2/c1-2-28-16-12-11-15(20(27)14-16)13-17(23-25-18-7-3-5-9-21(18)29-23)24-26-19-8-4-6-10-22(19)30-24/h3-14,27H,2H2,1H3
InChIKeyIXQIINIDLBMHEC-UHFFFAOYSA-N
XLogP6.60
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol?
The IUPAC name of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol (CID 3306752) is 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol.
What is the SMILES notation for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol?
The canonical SMILES for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol is CCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol?
The InChIKey is IXQIINIDLBMHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S2/c1-2-28-16-12-11-15(20(27)14-16)13-17(23-25-18-7-3-5-9-21(18)29-23)24-26-19-8-4-6-10-22(19)30-24/h3-14,27H,2H2,1H3.
What are the key properties of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol?
2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol has a molecular weight of 430.55 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-ethoxyphenol is sourced from PubChem (CID 3306752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).