tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

C19H24N2O4S2 — CID 155368891

IUPACtert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ncc(Cc3ccccc3)s2)C1
InChIInChI=1S/C19H24N2O4S2/c1-19(2,3)25-18(22)21-9-10-27(23,24)16(13-21)17-20-12-15(26-17)11-14-7-5-4-6-8-14/h4-8,12,16H,9-11,13H2,1-3H3
InChIKeyQWMAHUARBJKKMV-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 155368891) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID155368891
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Nametert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ncc(Cc3ccccc3)s2)C1
InChIInChI=1S/C19H24N2O4S2/c1-19(2,3)25-18(22)21-9-10-27(23,24)16(13-21)17-20-12-15(26-17)11-14-7-5-4-6-8-14/h4-8,12,16H,9-11,13H2,1-3H3
InChIKeyQWMAHUARBJKKMV-UHFFFAOYSA-N
XLogP3.44
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 155368891) is tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ncc(Cc3ccccc3)s2)C1.
What is the InChIKey of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is QWMAHUARBJKKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-19(2,3)25-18(22)21-9-10-27(23,24)16(13-21)17-20-12-15(26-17)11-14-7-5-4-6-8-14/h4-8,12,16H,9-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 155368891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).