4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

C14H14N2O2S — CID 39086347

IUPAC4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2ccc(-c3cscn3)cc21
InChIInChI=1S/C14H14N2O2S/c1-9(2)16-12-5-10(11-7-19-8-15-11)3-4-13(12)18-6-14(16)17/h3-5,7-9H,6H2,1-2H3
InChIKeyRJGJMNRMRCNBTN-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.94
Rot. Bonds2

About 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (PubChem CID 39086347) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
PubChem CID39086347
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2ccc(-c3cscn3)cc21
InChIInChI=1S/C14H14N2O2S/c1-9(2)16-12-5-10(11-7-19-8-15-11)3-4-13(12)18-6-14(16)17/h3-5,7-9H,6H2,1-2H3
InChIKeyRJGJMNRMRCNBTN-UHFFFAOYSA-N
XLogP2.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (CID 39086347) is 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2ccc(-c3cscn3)cc21.
What is the InChIKey of 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The InChIKey is RJGJMNRMRCNBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9(2)16-12-5-10(11-7-19-8-15-11)3-4-13(12)18-6-14(16)17/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 274.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 39086347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).