2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid

C11H11NO4S — CID 5307387

IUPAC2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid
SMILESO=C(O)CN1C(=O)CCS(=O)c2ccccc21
InChIInChI=1S/C11H11NO4S/c13-10-5-6-17(16)9-4-2-1-3-8(9)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKeyHINJEWRDUIXVST-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.62
Rot. Bonds2

About 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid

2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid (PubChem CID 5307387) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid
PubChem CID5307387
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid
SMILESO=C(O)CN1C(=O)CCS(=O)c2ccccc21
InChIInChI=1S/C11H11NO4S/c13-10-5-6-17(16)9-4-2-1-3-8(9)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKeyHINJEWRDUIXVST-UHFFFAOYSA-N
XLogP0.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid?
The IUPAC name of 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid (CID 5307387) is 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid is O=C(O)CN1C(=O)CCS(=O)c2ccccc21.
What is the InChIKey of 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid?
The InChIKey is HINJEWRDUIXVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c13-10-5-6-17(16)9-4-2-1-3-8(9)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15).
What are the key properties of 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid?
2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid has a molecular weight of 253.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-5-yl)acetic acid is sourced from PubChem (CID 5307387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).