tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate

C11H18N2O3S2 — CID 20624400

IUPACtert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1CCSC1C=O
InChIInChI=1S/C11H18N2O3S2/c1-11(2,3)16-10(15)12-6-8(17)13-4-5-18-9(13)7-14/h7,9H,4-6H2,1-3H3,(H,12,15)
InChIKeyMRZOUMUMCGPRKI-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.41
Rot. Bonds3

About tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate

tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate (PubChem CID 20624400) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate
PubChem CID20624400
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Nametert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1CCSC1C=O
InChIInChI=1S/C11H18N2O3S2/c1-11(2,3)16-10(15)12-6-8(17)13-4-5-18-9(13)7-14/h7,9H,4-6H2,1-3H3,(H,12,15)
InChIKeyMRZOUMUMCGPRKI-UHFFFAOYSA-N
XLogP1.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate (CID 20624400) is tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate is CC(C)(C)OC(=O)NCC(=S)N1CCSC1C=O.
What is the InChIKey of tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
The InChIKey is MRZOUMUMCGPRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c1-11(2,3)16-10(15)12-6-8(17)13-4-5-18-9(13)7-14/h7,9H,4-6H2,1-3H3,(H,12,15).
What are the key properties of tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate has a molecular weight of 290.41 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-formyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate is sourced from PubChem (CID 20624400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).