2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid

C17H17NO5S — CID 59613929

IUPAC2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
SMILESCCOc1ccc2c(c1)C(CC(=O)O)N(c1ccccc1)S2(=O)=O
InChIInChI=1S/C17H17NO5S/c1-2-23-13-8-9-16-14(10-13)15(11-17(19)20)18(24(16,21)22)12-6-4-3-5-7-12/h3-10,15H,2,11H2,1H3,(H,19,20)
InChIKeyJEBLUOAGXBZDOE-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.81
Rot. Bonds5

About 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid

2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid (PubChem CID 59613929) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
PubChem CID59613929
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid
SMILESCCOc1ccc2c(c1)C(CC(=O)O)N(c1ccccc1)S2(=O)=O
InChIInChI=1S/C17H17NO5S/c1-2-23-13-8-9-16-14(10-13)15(11-17(19)20)18(24(16,21)22)12-6-4-3-5-7-12/h3-10,15H,2,11H2,1H3,(H,19,20)
InChIKeyJEBLUOAGXBZDOE-UHFFFAOYSA-N
XLogP2.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid (CID 59613929) is 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid is CCOc1ccc2c(c1)C(CC(=O)O)N(c1ccccc1)S2(=O)=O.
What is the InChIKey of 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
The InChIKey is JEBLUOAGXBZDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-2-23-13-8-9-16-14(10-13)15(11-17(19)20)18(24(16,21)22)12-6-4-3-5-7-12/h3-10,15H,2,11H2,1H3,(H,19,20).
What are the key properties of 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid?
2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid has a molecular weight of 347.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 59613929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).