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

C23H16N2O2S2 — CID 3481097

IUPAC2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H16N2O2S2/c1-27-15-10-11-19(26)14(12-15)13-16(22-24-17-6-2-4-8-20(17)28-22)23-25-18-7-3-5-9-21(18)29-23/h2-13,26H,1H3
InChIKeyGOEPMIUVAZXXIZ-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.21
Rot. Bonds4

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

2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol (PubChem CID 3481097) has the molecular formula C23H16N2O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol
PubChem CID3481097
Molecular FormulaC23H16N2O2S2
Molecular Weight416.53 g/mol
Exact Mass416.07
IUPAC Name2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1
InChIInChI=1S/C23H16N2O2S2/c1-27-15-10-11-19(26)14(12-15)13-16(22-24-17-6-2-4-8-20(17)28-22)23-25-18-7-3-5-9-21(18)29-23/h2-13,26H,1H3
InChIKeyGOEPMIUVAZXXIZ-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 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol?
The IUPAC name of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol (CID 3481097) is 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol.
What is the SMILES notation for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol?
The canonical SMILES for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol is COc1ccc(O)c(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol?
The InChIKey is GOEPMIUVAZXXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S2/c1-27-15-10-11-19(26)14(12-15)13-16(22-24-17-6-2-4-8-20(17)28-22)23-25-18-7-3-5-9-21(18)29-23/h2-13,26H,1H3.
What are the key properties of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol?
2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-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 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol is sourced from PubChem (CID 3481097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).