2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid

C10H9NO7S2 — CID 54731591

IUPAC2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid
SMILESCOC(=O)C1=C(O)c2sccc2S(=O)(=O)N1CC(=O)O
InChIInChI=1S/C10H9NO7S2/c1-18-10(15)7-8(14)9-5(2-3-19-9)20(16,17)11(7)4-6(12)13/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeyZPNVHAJLXWBFLG-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.24
Rot. Bonds3

About 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid

2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid (PubChem CID 54731591) has the molecular formula C10H9NO7S2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid
PubChem CID54731591
Molecular FormulaC10H9NO7S2
Molecular Weight319.32 g/mol
Exact Mass318.98
IUPAC Name2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid
SMILESCOC(=O)C1=C(O)c2sccc2S(=O)(=O)N1CC(=O)O
InChIInChI=1S/C10H9NO7S2/c1-18-10(15)7-8(14)9-5(2-3-19-9)20(16,17)11(7)4-6(12)13/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeyZPNVHAJLXWBFLG-UHFFFAOYSA-N
XLogP0.24
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid (CID 54731591) is 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid is COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1CC(=O)O.
What is the InChIKey of 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid?
The InChIKey is ZPNVHAJLXWBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7S2/c1-18-10(15)7-8(14)9-5(2-3-19-9)20(16,17)11(7)4-6(12)13/h2-3,14H,4H2,1H3,(H,12,13).
What are the key properties of 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid?
2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid has a molecular weight of 319.32 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid is sourced from PubChem (CID 54731591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).