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

C13H15NO3S — CID 2728645

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid
SMILESCC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1
InChIInChI=1S/C13H15NO3S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)18-13/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAKBNVAXNPUUJJF-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.38
Rot. Bonds2

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

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid (PubChem CID 2728645) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid
PubChem CID2728645
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid
SMILESCC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1
InChIInChI=1S/C13H15NO3S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)18-13/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyAKBNVAXNPUUJJF-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid (CID 2728645) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid is CC1(C)CC(=O)N(CC(=O)O)c2ccccc2S1.
What is the InChIKey of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
The InChIKey is AKBNVAXNPUUJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2)7-11(15)14(8-12(16)17)9-5-3-4-6-10(9)18-13/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid has a molecular weight of 265.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetic acid is sourced from PubChem (CID 2728645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).