3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

C13H19NO4S — CID 68806634

IUPAC3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CCOCC2)N1C(=O)C1CC1
InChIInChI=1S/C13H19NO4S/c15-11(8-1-2-8)14-10(13(16)17)7-19-12(14)9-3-5-18-6-4-9/h8-10,12H,1-7H2,(H,16,17)
InChIKeySDCIEJZXAOTWAJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.18
Rot. Bonds3

About 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid

3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68806634) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID68806634
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CCOCC2)N1C(=O)C1CC1
InChIInChI=1S/C13H19NO4S/c15-11(8-1-2-8)14-10(13(16)17)7-19-12(14)9-3-5-18-6-4-9/h8-10,12H,1-7H2,(H,16,17)
InChIKeySDCIEJZXAOTWAJ-UHFFFAOYSA-N
XLogP1.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 68806634) is 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(C2CCOCC2)N1C(=O)C1CC1.
What is the InChIKey of 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SDCIEJZXAOTWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-11(8-1-2-8)14-10(13(16)17)7-19-12(14)9-3-5-18-6-4-9/h8-10,12H,1-7H2,(H,16,17).
What are the key properties of 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid?
3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-2-(oxan-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68806634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).