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

C14H12N2O2S — CID 35618773

IUPAC6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(C4CC4)n3)cc2N1
InChIInChI=1S/C14H12N2O2S/c17-13-6-18-12-4-3-9(5-10(12)15-13)11-7-19-14(16-11)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,15,17)
InChIKeyQYRYMNWWBFXNRL-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.02
Rot. Bonds2

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

6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 35618773) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID35618773
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3csc(C4CC4)n3)cc2N1
InChIInChI=1S/C14H12N2O2S/c17-13-6-18-12-4-3-9(5-10(12)15-13)11-7-19-14(16-11)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,15,17)
InChIKeyQYRYMNWWBFXNRL-UHFFFAOYSA-N
XLogP3.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 35618773) is 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3csc(C4CC4)n3)cc2N1.
What is the InChIKey of 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is QYRYMNWWBFXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-13-6-18-12-4-3-9(5-10(12)15-13)11-7-19-14(16-11)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,15,17).
What are the key properties of 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 272.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 35618773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).