3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol

C12H10N2O2S2 — CID 54251376

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
SMILESOc1cc(CSc2nc3ccccc3s2)c(O)[nH]1
InChIInChI=1S/C12H10N2O2S2/c15-10-5-7(11(16)14-10)6-17-12-13-8-3-1-2-4-9(8)18-12/h1-5,14-16H,6H2
InChIKeyQWZKEBLJBHRALX-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.33
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol (PubChem CID 54251376) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
PubChem CID54251376
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
SMILESOc1cc(CSc2nc3ccccc3s2)c(O)[nH]1
InChIInChI=1S/C12H10N2O2S2/c15-10-5-7(11(16)14-10)6-17-12-13-8-3-1-2-4-9(8)18-12/h1-5,14-16H,6H2
InChIKeyQWZKEBLJBHRALX-UHFFFAOYSA-N
XLogP3.33
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
CID 11363202
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol
CID 54205504
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
2-benzylsulfanyl-1,3-benzothiazol-6-ol
CID 14749857
[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol (CID 54251376) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol is Oc1cc(CSc2nc3ccccc3s2)c(O)[nH]1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
The InChIKey is QWZKEBLJBHRALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c15-10-5-7(11(16)14-10)6-17-12-13-8-3-1-2-4-9(8)18-12/h1-5,14-16H,6H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol has a molecular weight of 278.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54251376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).