2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid

C16H13NO5S — CID 2554777

IUPAC2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO5S/c18-15(8-23-14-4-2-1-3-11(14)16(19)20)17-10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H,17,18)(H,19,20)
InChIKeyMJZMXHYGQLJXMG-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2554777) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2554777
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13NO5S/c18-15(8-23-14-4-2-1-3-11(14)16(19)20)17-10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H,17,18)(H,19,20)
InChIKeyMJZMXHYGQLJXMG-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 2554777) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is MJZMXHYGQLJXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c18-15(8-23-14-4-2-1-3-11(14)16(19)20)17-10-5-6-12-13(7-10)22-9-21-12/h1-7H,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 331.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2554777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).