2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid

C13H15NO5S — CID 5307718

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid
SMILESCC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO5S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)20(13,18)19/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyXSZVWSFTLWWYOY-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.06
Rot. Bonds2

About 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid

2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid (PubChem CID 5307718) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid
PubChem CID5307718
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid
SMILESCC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15NO5S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)20(13,18)19/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyXSZVWSFTLWWYOY-UHFFFAOYSA-N
XLogP1.06
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid (CID 5307718) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid is CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid?
The InChIKey is XSZVWSFTLWWYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)20(13,18)19/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid has a molecular weight of 297.33 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)acetic acid is sourced from PubChem (CID 5307718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).