3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide

C16H15N3O4S — CID 178143927

IUPAC3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide
SMILESCOc1ccc(COc2cc(C(=S)NCc3ncco3)on2)cc1
InChIInChI=1S/C16H15N3O4S/c1-20-12-4-2-11(3-5-12)10-22-14-8-13(23-19-14)16(24)18-9-15-17-6-7-21-15/h2-8H,9-10H2,1H3,(H,18,24)
InChIKeyDFGDTIGVCSNYDY-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.72
Rot. Bonds7

About 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide

3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide (PubChem CID 178143927) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide
PubChem CID178143927
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide
SMILESCOc1ccc(COc2cc(C(=S)NCc3ncco3)on2)cc1
InChIInChI=1S/C16H15N3O4S/c1-20-12-4-2-11(3-5-12)10-22-14-8-13(23-19-14)16(24)18-9-15-17-6-7-21-15/h2-8H,9-10H2,1H3,(H,18,24)
InChIKeyDFGDTIGVCSNYDY-UHFFFAOYSA-N
XLogP2.72
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide?
The IUPAC name of 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide (CID 178143927) is 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide?
The canonical SMILES for 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide is COc1ccc(COc2cc(C(=S)NCc3ncco3)on2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide?
The InChIKey is DFGDTIGVCSNYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-20-12-4-2-11(3-5-12)10-22-14-8-13(23-19-14)16(24)18-9-15-17-6-7-21-15/h2-8H,9-10H2,1H3,(H,18,24).
What are the key properties of 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide?
3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide has a molecular weight of 345.38 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methoxy]-N-(1,3-oxazol-2-ylmethyl)-1,2-oxazole-5-carbothioamide is sourced from PubChem (CID 178143927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).