5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one

C12H13NO3S — CID 117063247

IUPAC5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
SMILESCOc1ccc(C2SCC3COC(=O)N32)cc1
InChIInChI=1S/C12H13NO3S/c1-15-10-4-2-8(3-5-10)11-13-9(7-17-11)6-16-12(13)14/h2-5,9,11H,6-7H2,1H3
InChIKeyCUXZJWFBQKHHJA-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.26
Rot. Bonds2

About 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one

5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one (PubChem CID 117063247) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
PubChem CID117063247
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
SMILESCOc1ccc(C2SCC3COC(=O)N32)cc1
InChIInChI=1S/C12H13NO3S/c1-15-10-4-2-8(3-5-10)11-13-9(7-17-11)6-16-12(13)14/h2-5,9,11H,6-7H2,1H3
InChIKeyCUXZJWFBQKHHJA-UHFFFAOYSA-N
XLogP2.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one (CID 117063247) is 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one is COc1ccc(C2SCC3COC(=O)N32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
The InChIKey is CUXZJWFBQKHHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-15-10-4-2-8(3-5-10)11-13-9(7-17-11)6-16-12(13)14/h2-5,9,11H,6-7H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one?
5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one has a molecular weight of 251.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one is sourced from PubChem (CID 117063247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).