2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol

C18H15NO5S — CID 58178352

IUPAC2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1S
InChIInChI=1S/C18H15NO5S/c1-20-13-4-3-10(7-16(13)25)12-8-19-24-17(12)11-5-14(21-2)18-15(6-11)22-9-23-18/h3-8,25H,9H2,1-2H3
InChIKeyYSWDXJUCDHTIMU-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.04
Rot. Bonds4

About 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol

2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol (PubChem CID 58178352) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol.

Molecular Properties

Compound Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol
PubChem CID58178352
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1S
InChIInChI=1S/C18H15NO5S/c1-20-13-4-3-10(7-16(13)25)12-8-19-24-17(12)11-5-14(21-2)18-15(6-11)22-9-23-18/h3-8,25H,9H2,1-2H3
InChIKeyYSWDXJUCDHTIMU-UHFFFAOYSA-N
XLogP4.04
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol?
The IUPAC name of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol (CID 58178352) is 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol.
What is the SMILES notation for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol?
The canonical SMILES for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol is COc1ccc(-c2cnoc2-c2cc(OC)c3c(c2)OCO3)cc1S.
What is the InChIKey of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol?
The InChIKey is YSWDXJUCDHTIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-20-13-4-3-10(7-16(13)25)12-8-19-24-17(12)11-5-14(21-2)18-15(6-11)22-9-23-18/h3-8,25H,9H2,1-2H3.
What are the key properties of 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol?
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol has a molecular weight of 357.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzenethiol is sourced from PubChem (CID 58178352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).