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

C18H14N2O3S — CID 2455800

IUPAC6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1
InChIInChI=1S/C18H14N2O3S/c1-22-13-4-2-3-12(7-13)18-20-15(10-24-18)11-5-6-16-14(8-11)19-17(21)9-23-16/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyFDQMWWWTILFTKR-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.82
Rot. Bonds3

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

6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2455800) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2455800
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1
InChIInChI=1S/C18H14N2O3S/c1-22-13-4-2-3-12(7-13)18-20-15(10-24-18)11-5-6-16-14(8-11)19-17(21)9-23-16/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyFDQMWWWTILFTKR-UHFFFAOYSA-N
XLogP3.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2455800) is 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1cccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1.
What is the InChIKey of 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FDQMWWWTILFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-22-13-4-2-3-12(7-13)18-20-15(10-24-18)11-5-6-16-14(8-11)19-17(21)9-23-16/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 338.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2455800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).