methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate

C13H16N2O5S — CID 71691549

IUPACmethyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-20-12(16)10-4-2-3-5-11(10)15-13(17)14-9-6-7-21(18,19)8-9/h2-5,9H,6-8H2,1H3,(H2,14,15,17)
InChIKeyPMEUYBBLUKWLBA-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.78
Rot. Bonds3

About methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate

methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate (PubChem CID 71691549) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
PubChem CID71691549
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-20-12(16)10-4-2-3-5-11(10)15-13(17)14-9-6-7-21(18,19)8-9/h2-5,9H,6-8H2,1H3,(H2,14,15,17)
InChIKeyPMEUYBBLUKWLBA-UHFFFAOYSA-N
XLogP0.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
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-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109214889
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
methyl 2-[(1-ethylpiperidin-4-yl)carbamoylamino]benzoate
CID 6465197
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate (CID 71691549) is methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate?
The InChIKey is PMEUYBBLUKWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-12(16)10-4-2-3-5-11(10)15-13(17)14-9-6-7-21(18,19)8-9/h2-5,9H,6-8H2,1H3,(H2,14,15,17).
What are the key properties of methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate?
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate has a molecular weight of 312.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 71691549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).