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

C11H11NO3S — CID 580528

IUPAC2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid
SMILESO=C(O)CC1CSc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c13-10(14)5-7-6-16-9-4-2-1-3-8(9)12-11(7)15/h1-4,7H,5-6H2,(H,12,15)(H,13,14)
InChIKeyVCSCQLDBPVHQPW-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.82
Rot. Bonds2

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

2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid (PubChem CID 580528) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid
PubChem CID580528
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid
SMILESO=C(O)CC1CSc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c13-10(14)5-7-6-16-9-4-2-1-3-8(9)12-11(7)15/h1-4,7H,5-6H2,(H,12,15)(H,13,14)
InChIKeyVCSCQLDBPVHQPW-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid?
The IUPAC name of 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid (CID 580528) is 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid is O=C(O)CC1CSc2ccccc2NC1=O.
What is the InChIKey of 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid?
The InChIKey is VCSCQLDBPVHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-10(14)5-7-6-16-9-4-2-1-3-8(9)12-11(7)15/h1-4,7H,5-6H2,(H,12,15)(H,13,14).
What are the key properties of 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid?
2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid has a molecular weight of 237.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid is sourced from PubChem (CID 580528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).