tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate

C17H22N2O3S2 — CID 89061852

IUPACtert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCSC1=S
InChIInChI=1S/C17H22N2O3S2/c1-17(2,3)22-15(21)18-13(11-12-7-5-4-6-8-12)14(20)19-9-10-24-16(19)23/h4-8,13H,9-11H2,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyLANRBFRVBCYCFI-CYBMUJFWSA-N
MW366.51 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate (PubChem CID 89061852) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate
PubChem CID89061852
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Nametert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCSC1=S
InChIInChI=1S/C17H22N2O3S2/c1-17(2,3)22-15(21)18-13(11-12-7-5-4-6-8-12)14(20)19-9-10-24-16(19)23/h4-8,13H,9-11H2,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyLANRBFRVBCYCFI-CYBMUJFWSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate (CID 89061852) is tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCSC1=S.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
The InChIKey is LANRBFRVBCYCFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-17(2,3)22-15(21)18-13(11-12-7-5-4-6-8-12)14(20)19-9-10-24-16(19)23/h4-8,13H,9-11H2,1-3H3,(H,18,21)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate has a molecular weight of 366.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-3-phenyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 89061852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).