6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one

C12H12N4O2S — CID 82342189

IUPAC6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3nc(N)sc3N)cc2NC1=O
InChIInChI=1S/C12H12N4O2S/c1-5-11(17)15-7-4-6(2-3-8(7)18-5)9-10(13)19-12(14)16-9/h2-5H,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyCNSATTAFZVLTBO-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.69
Rot. Bonds1

About 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82342189) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82342189
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(-c3nc(N)sc3N)cc2NC1=O
InChIInChI=1S/C12H12N4O2S/c1-5-11(17)15-7-4-6(2-3-8(7)18-5)9-10(13)19-12(14)16-9/h2-5H,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyCNSATTAFZVLTBO-UHFFFAOYSA-N
XLogP1.69
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 82342189) is 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(-c3nc(N)sc3N)cc2NC1=O.
What is the InChIKey of 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CNSATTAFZVLTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-5-11(17)15-7-4-6(2-3-8(7)18-5)9-10(13)19-12(14)16-9/h2-5H,13H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 276.32 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-diamino-1,3-thiazol-4-yl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82342189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).