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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 81498841
2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 81498086
1-(1-cyclopropylpiperidin-4-yl)-3-(2,6-difluorophenyl)urea
CID 86986878
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193

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).