[(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C14H15NO6S — CID 94577061

IUPAC[(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C14H15NO6S/c16-13(21-12-6-8-20-14(12)17)10-2-4-11(5-3-10)15-7-1-9-22(15,18)19/h2-5,12H,1,6-9H2/t12-/m0/s1
InChIKeyHAEBVXZUPBOPET-LBPRGKRZSA-N
MW325.34 g/mol
LogP0.70
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 94577061) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID94577061
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name[(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C14H15NO6S/c16-13(21-12-6-8-20-14(12)17)10-2-4-11(5-3-10)15-7-1-9-22(15,18)19/h2-5,12H,1,6-9H2/t12-/m0/s1
InChIKeyHAEBVXZUPBOPET-LBPRGKRZSA-N
XLogP0.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 78818907
[(3R)-2-oxooxolan-3-yl] 4-(hydroxymethyl)benzoate
CID 2538214
[(3R)-2-oxooxolan-3-yl] 4-acetamidobenzoate
CID 2122814
[(3S)-2-oxooxolan-3-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744410
(2-oxooxolan-3-yl) 4-(4-fluorophenoxy)benzoate
CID 42896194
[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2120682
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 18105399
(2-oxooxolan-3-yl) 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 24687203
3-(2-oxooxolan-3-yl)oxycarbonylbenzenesulfonic acid
CID 90246272
(2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4794362
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 94577061) is [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(O[C@H]1CCOC1=O)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is HAEBVXZUPBOPET-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO6S/c16-13(21-12-6-8-20-14(12)17)10-2-4-11(5-3-10)15-7-1-9-22(15,18)19/h2-5,12H,1,6-9H2/t12-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 325.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 94577061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).