2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid

C12H13FN2O5S — CID 81499172

IUPAC2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESO=C(Nc1c(F)cccc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O5S/c13-9-3-1-2-8(11(16)17)10(9)15-12(18)14-7-4-5-21(19,20)6-7/h1-3,7H,4-6H2,(H,16,17)(H2,14,15,18)
InChIKeyLQZLXJREQFYTAH-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.83
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid (PubChem CID 81499172) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid
PubChem CID81499172
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESO=C(Nc1c(F)cccc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O5S/c13-9-3-1-2-8(11(16)17)10(9)15-12(18)14-7-4-5-21(19,20)6-7/h1-3,7H,4-6H2,(H,16,17)(H2,14,15,18)
InChIKeyLQZLXJREQFYTAH-UHFFFAOYSA-N
XLogP0.83
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic 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-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid (CID 81499172) is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid is O=C(Nc1c(F)cccc1C(=O)O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid?
The InChIKey is LQZLXJREQFYTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c13-9-3-1-2-8(11(16)17)10(9)15-12(18)14-7-4-5-21(19,20)6-7/h1-3,7H,4-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid?
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 81499172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).