tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate

C13H24N2O3S2 — CID 20622996

IUPACtert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(CS)CSC1(C)C
InChIInChI=1S/C13H24N2O3S2/c1-12(2,3)18-11(17)14-6-10(16)15-9(7-19)8-20-13(15,4)5/h9,19H,6-8H2,1-5H3,(H,14,17)
InChIKeyQPGUKQZIJHWQNC-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.12
Rot. Bonds3

About tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate (PubChem CID 20622996) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
PubChem CID20622996
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Nametert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(CS)CSC1(C)C
InChIInChI=1S/C13H24N2O3S2/c1-12(2,3)18-11(17)14-6-10(16)15-9(7-19)8-20-13(15,4)5/h9,19H,6-8H2,1-5H3,(H,14,17)
InChIKeyQPGUKQZIJHWQNC-UHFFFAOYSA-N
XLogP2.12
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate (CID 20622996) is tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1C(CS)CSC1(C)C.
What is the InChIKey of tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate?
The InChIKey is QPGUKQZIJHWQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c1-12(2,3)18-11(17)14-6-10(16)15-9(7-19)8-20-13(15,4)5/h9,19H,6-8H2,1-5H3,(H,14,17).
What are the key properties of tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate has a molecular weight of 320.48 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2,2-dimethyl-4-(sulfanylmethyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 20622996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).