6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C18H15N3O3S — CID 3294683

IUPAC6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1
InChIInChI=1S/C18H15N3O3S/c1-23-13-5-3-12(4-6-13)19-18-21-15(10-25-18)11-2-7-16-14(8-11)20-17(22)9-24-16/h2-8,10H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyTVESETFNIXQWTF-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.89
Rot. Bonds4

About 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 3294683) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID3294683
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1
InChIInChI=1S/C18H15N3O3S/c1-23-13-5-3-12(4-6-13)19-18-21-15(10-25-18)11-2-7-16-14(8-11)20-17(22)9-24-16/h2-8,10H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyTVESETFNIXQWTF-UHFFFAOYSA-N
XLogP3.89
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 3294683) is 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1.
What is the InChIKey of 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is TVESETFNIXQWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-23-13-5-3-12(4-6-13)19-18-21-15(10-25-18)11-2-7-16-14(8-11)20-17(22)9-24-16/h2-8,10H,9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 353.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3294683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).