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

C12H10N2O3S — CID 54302392

IUPAC3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
SMILESOc1cc(CSc2nc3ccccc3o2)c(O)[nH]1
InChIInChI=1S/C12H10N2O3S/c15-10-5-7(11(16)14-10)6-18-12-13-8-3-1-2-4-9(8)17-12/h1-5,14-16H,6H2
InChIKeySFDSBKZHYSMVOV-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.86
Rot. Bonds3

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

3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol (PubChem CID 54302392) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
PubChem CID54302392
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
SMILESOc1cc(CSc2nc3ccccc3o2)c(O)[nH]1
InChIInChI=1S/C12H10N2O3S/c15-10-5-7(11(16)14-10)6-18-12-13-8-3-1-2-4-9(8)17-12/h1-5,14-16H,6H2
InChIKeySFDSBKZHYSMVOV-UHFFFAOYSA-N
XLogP2.86
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
5-(1,3-benzoxazol-2-ylsulfanylmethyl)quinolin-8-ol
CID 4621437
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol (CID 54302392) is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol is Oc1cc(CSc2nc3ccccc3o2)c(O)[nH]1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
The InChIKey is SFDSBKZHYSMVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-10-5-7(11(16)14-10)6-18-12-13-8-3-1-2-4-9(8)17-12/h1-5,14-16H,6H2.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol?
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol has a molecular weight of 262.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 54302392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).