2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid

C13H15NO4S — CID 16746550

IUPAC2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid
SMILESC=C1CCN(C(C)C(=O)O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO4S/c1-9-7-8-14(10(2)13(15)16)19(17,18)12-6-4-3-5-11(9)12/h3-6,10H,1,7-8H2,2H3,(H,15,16)
InChIKeyCUXLVVLQGBWQSR-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.57
Rot. Bonds2

About 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid

2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid (PubChem CID 16746550) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid
PubChem CID16746550
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid
SMILESC=C1CCN(C(C)C(=O)O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO4S/c1-9-7-8-14(10(2)13(15)16)19(17,18)12-6-4-3-5-11(9)12/h3-6,10H,1,7-8H2,2H3,(H,15,16)
InChIKeyCUXLVVLQGBWQSR-UHFFFAOYSA-N
XLogP1.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid?
The IUPAC name of 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid (CID 16746550) is 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid.
What is the SMILES notation for 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid?
The canonical SMILES for 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid is C=C1CCN(C(C)C(=O)O)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid?
The InChIKey is CUXLVVLQGBWQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9-7-8-14(10(2)13(15)16)19(17,18)12-6-4-3-5-11(9)12/h3-6,10H,1,7-8H2,2H3,(H,15,16).
What are the key properties of 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid?
2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)propanoic acid is sourced from PubChem (CID 16746550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).