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

C12H14N2O5S — CID 61182882

IUPAC2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c15-11(16)9-3-1-2-4-10(9)14-12(17)13-8-5-6-20(18,19)7-8/h1-4,8H,5-7H2,(H,15,16)(H2,13,14,17)
InChIKeyCFQHITSWHRZXEX-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.69
Rot. Bonds3

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

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid (PubChem CID 61182882) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
PubChem CID61182882
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c15-11(16)9-3-1-2-4-10(9)14-12(17)13-8-5-6-20(18,19)7-8/h1-4,8H,5-7H2,(H,15,16)(H2,13,14,17)
InChIKeyCFQHITSWHRZXEX-UHFFFAOYSA-N
XLogP0.69
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-fluorobenzoic acid
CID 81499172
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
2-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467363
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid (CID 61182882) is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid is O=C(Nc1ccccc1C(=O)O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid?
The InChIKey is CFQHITSWHRZXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c15-11(16)9-3-1-2-4-10(9)14-12(17)13-8-5-6-20(18,19)7-8/h1-4,8H,5-7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid?
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.69, 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]benzoic acid is sourced from PubChem (CID 61182882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).