2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid

C17H13NO5S — CID 2341516

IUPAC2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid
SMILESO=C1COc2ccc(C(=O)CSc3ccccc3C(=O)O)cc2N1
InChIInChI=1S/C17H13NO5S/c19-13(9-24-15-4-2-1-3-11(15)17(21)22)10-5-6-14-12(7-10)18-16(20)8-23-14/h1-7H,8-9H2,(H,18,20)(H,21,22)
InChIKeyGBJZPLHMIXXTPJ-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid

2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid (PubChem CID 2341516) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid
PubChem CID2341516
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid
SMILESO=C1COc2ccc(C(=O)CSc3ccccc3C(=O)O)cc2N1
InChIInChI=1S/C17H13NO5S/c19-13(9-24-15-4-2-1-3-11(15)17(21)22)10-5-6-14-12(7-10)18-16(20)8-23-14/h1-7H,8-9H2,(H,18,20)(H,21,22)
InChIKeyGBJZPLHMIXXTPJ-UHFFFAOYSA-N
XLogP2.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid (CID 2341516) is 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid is O=C1COc2ccc(C(=O)CSc3ccccc3C(=O)O)cc2N1.
What is the InChIKey of 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid?
The InChIKey is GBJZPLHMIXXTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c19-13(9-24-15-4-2-1-3-11(15)17(21)22)10-5-6-14-12(7-10)18-16(20)8-23-14/h1-7H,8-9H2,(H,18,20)(H,21,22).
What are the key properties of 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid?
2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid has a molecular weight of 343.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2341516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).