benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate

C14H17NO5S — CID 23738601

IUPACbenzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate
SMILESCC1(C)N(C=O)[C@@H](C(=O)OCc2ccccc2)CS1(=O)=O
InChIInChI=1S/C14H17NO5S/c1-14(2)15(10-16)12(9-21(14,18)19)13(17)20-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyNQITWWBOCAAMCH-GFCCVEGCSA-N
MW311.36 g/mol
LogP0.72
Rot. Bonds4

About benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate

benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate (PubChem CID 23738601) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate
PubChem CID23738601
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namebenzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate
SMILESCC1(C)N(C=O)[C@@H](C(=O)OCc2ccccc2)CS1(=O)=O
InChIInChI=1S/C14H17NO5S/c1-14(2)15(10-16)12(9-21(14,18)19)13(17)20-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyNQITWWBOCAAMCH-GFCCVEGCSA-N
XLogP0.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
The IUPAC name of benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate (CID 23738601) is benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate is CC1(C)N(C=O)[C@@H](C(=O)OCc2ccccc2)CS1(=O)=O.
What is the InChIKey of benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
The InChIKey is NQITWWBOCAAMCH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-14(2)15(10-16)12(9-21(14,18)19)13(17)20-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate?
benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-3-formyl-2,2-dimethyl-1,1-dioxo-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 23738601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).