tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate

C12H18N2O4S2 — CID 155368811

IUPACtert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2nccs2)C1
InChIInChI=1S/C12H18N2O4S2/c1-12(2,3)18-11(15)14-5-7-20(16,17)9(8-14)10-13-4-6-19-10/h4,6,9H,5,7-8H2,1-3H3
InChIKeyZEYGTPFIQPOQLV-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate

tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate (PubChem CID 155368811) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate
PubChem CID155368811
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nametert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2nccs2)C1
InChIInChI=1S/C12H18N2O4S2/c1-12(2,3)18-11(15)14-5-7-20(16,17)9(8-14)10-13-4-6-19-10/h4,6,9H,5,7-8H2,1-3H3
InChIKeyZEYGTPFIQPOQLV-UHFFFAOYSA-N
XLogP1.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629653
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 175438699
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl (3R)-3-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633325
tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 160889980
tert-butyl 3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
CID 71183822
tert-butyl 2-(hydroxymethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 23521548
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 2-(aminomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84807420
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 71631934
tert-butyl (3S)-3-[[(R)-1,3-thiazol-2-ylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate (CID 155368811) is tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2nccs2)C1.
What is the InChIKey of tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate?
The InChIKey is ZEYGTPFIQPOQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-12(2,3)18-11(15)14-5-7-20(16,17)9(8-14)10-13-4-6-19-10/h4,6,9H,5,7-8H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate?
tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 155368811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).