(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C13H16N2O5S — CID 46695655

IUPAC(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(N)=O
InChIInChI=1S/C13H16N2O5S/c1-9(12(14)16)20-13(17)10-4-2-5-11(8-10)15-6-3-7-21(15,18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H2,14,16)
InChIKeyIWSPDEJLKYPFAJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.26
Rot. Bonds4

About (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 46695655) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID46695655
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(N)=O
InChIInChI=1S/C13H16N2O5S/c1-9(12(14)16)20-13(17)10-4-2-5-11(8-10)15-6-3-7-21(15,18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H2,14,16)
InChIKeyIWSPDEJLKYPFAJ-UHFFFAOYSA-N
XLogP0.26
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46696009
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508447
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508626
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695643
(2-oxo-1,2-diphenylethyl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55486036
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 99780940
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
N-[(1S)-1-cyclopropylethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylbenzamide
CID 97310886
(2-bromophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508510
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 95286048
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 46695655) is (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CC(OC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is IWSPDEJLKYPFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9(12(14)16)20-13(17)10-4-2-5-11(8-10)15-6-3-7-21(15,18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H2,14,16).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 312.35 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 46695655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).