4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol

C24H18N2O3S2 — CID 5236919

IUPAC4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C24H18N2O3S2/c1-28-18-12-14(13-19(29-2)22(18)27)11-15(23-25-16-7-3-5-9-20(16)30-23)24-26-17-8-4-6-10-21(17)31-24/h3-13,27H,1-2H3
InChIKeySELVEPWNEOLSKB-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.22
Rot. Bonds5

About 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol

4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol (PubChem CID 5236919) has the molecular formula C24H18N2O3S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
PubChem CID5236919
Molecular FormulaC24H18N2O3S2
Molecular Weight446.55 g/mol
Exact Mass446.08
IUPAC Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C24H18N2O3S2/c1-28-18-12-14(13-19(29-2)22(18)27)11-15(23-25-16-7-3-5-9-20(16)30-23)24-26-17-8-4-6-10-21(17)31-24/h3-13,27H,1-2H3
InChIKeySELVEPWNEOLSKB-UHFFFAOYSA-N
XLogP6.22
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol (CID 5236919) is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol is COc1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc(OC)c1O.
What is the InChIKey of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
The InChIKey is SELVEPWNEOLSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S2/c1-28-18-12-14(13-19(29-2)22(18)27)11-15(23-25-16-7-3-5-9-20(16)30-23)24-26-17-8-4-6-10-21(17)31-24/h3-13,27H,1-2H3.
What are the key properties of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol?
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol has a molecular weight of 446.55 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 5236919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).