2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid

C13H13NO4S2 — CID 65443327

IUPAC2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSC2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C13H13NO4S2/c15-11(16)7-13(5-6-13)8-19-12-9-3-1-2-4-10(9)20(17,18)14-12/h1-4H,5-8H2,(H,15,16)
InChIKeyWIJXKXAMIUWBKL-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.12
Rot. Bonds4

About 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443327) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443327
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSC2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C13H13NO4S2/c15-11(16)7-13(5-6-13)8-19-12-9-3-1-2-4-10(9)20(17,18)14-12/h1-4H,5-8H2,(H,15,16)
InChIKeyWIJXKXAMIUWBKL-UHFFFAOYSA-N
XLogP2.12
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65443327) is 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSC2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is WIJXKXAMIUWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c15-11(16)7-13(5-6-13)8-19-12-9-3-1-2-4-10(9)20(17,18)14-12/h1-4H,5-8H2,(H,15,16).
What are the key properties of 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).