2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol

C22H16N2O2S2 — CID 4074217

IUPAC2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
SMILESOc1cc(Cc2nc3ccccc3s2)c(O)cc1Cc1nc2ccccc2s1
InChIInChI=1S/C22H16N2O2S2/c25-17-10-14(12-22-24-16-6-2-4-8-20(16)28-22)18(26)9-13(17)11-21-23-15-5-1-3-7-19(15)27-21/h1-10,25-26H,11-12H2
InChIKeyIDPRIMGGDAYANZ-UHFFFAOYSA-N
MW404.52 g/mol
LogP5.50
Rot. Bonds4

About 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol

2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol (PubChem CID 4074217) has the molecular formula C22H16N2O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
PubChem CID4074217
Molecular FormulaC22H16N2O2S2
Molecular Weight404.52 g/mol
Exact Mass404.07
IUPAC Name2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
SMILESOc1cc(Cc2nc3ccccc3s2)c(O)cc1Cc1nc2ccccc2s1
InChIInChI=1S/C22H16N2O2S2/c25-17-10-14(12-22-24-16-6-2-4-8-20(16)28-22)18(26)9-13(17)11-21-23-15-5-1-3-7-19(15)27-21/h1-10,25-26H,11-12H2
InChIKeyIDPRIMGGDAYANZ-UHFFFAOYSA-N
XLogP5.50
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
The IUPAC name of 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol (CID 4074217) is 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol.
What is the SMILES notation for 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
The canonical SMILES for 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol is Oc1cc(Cc2nc3ccccc3s2)c(O)cc1Cc1nc2ccccc2s1.
What is the InChIKey of 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
The InChIKey is IDPRIMGGDAYANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S2/c25-17-10-14(12-22-24-16-6-2-4-8-20(16)28-22)18(26)9-13(17)11-21-23-15-5-1-3-7-19(15)27-21/h1-10,25-26H,11-12H2.
What are the key properties of 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol has a molecular weight of 404.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol is sourced from PubChem (CID 4074217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).