3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

C13H12F3N3O2S — CID 118866153

IUPAC3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESNC1=NC(CF)(c2cc(N)cc(F)c2F)C2CC2(C(=O)O)S1
InChIInChI=1S/C13H12F3N3O2S/c14-4-12(6-1-5(17)2-7(15)9(6)16)8-3-13(8,10(20)21)22-11(18)19-12/h1-2,8H,3-4,17H2,(H2,18,19)(H,20,21)
InChIKeyVZSKPGHVNMPPDZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.62
Rot. Bonds3

About 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid

3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (PubChem CID 118866153) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
PubChem CID118866153
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
SMILESNC1=NC(CF)(c2cc(N)cc(F)c2F)C2CC2(C(=O)O)S1
InChIInChI=1S/C13H12F3N3O2S/c14-4-12(6-1-5(17)2-7(15)9(6)16)8-3-13(8,10(20)21)22-11(18)19-12/h1-2,8H,3-4,17H2,(H2,18,19)(H,20,21)
InChIKeyVZSKPGHVNMPPDZ-UHFFFAOYSA-N
XLogP1.62
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic 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 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The IUPAC name of 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid (CID 118866153) is 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The canonical SMILES for 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is NC1=NC(CF)(c2cc(N)cc(F)c2F)C2CC2(C(=O)O)S1.
What is the InChIKey of 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
The InChIKey is VZSKPGHVNMPPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c14-4-12(6-1-5(17)2-7(15)9(6)16)8-3-13(8,10(20)21)22-11(18)19-12/h1-2,8H,3-4,17H2,(H2,18,19)(H,20,21).
What are the key properties of 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid?
3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid is sourced from PubChem (CID 118866153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).