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

C20H26N2O4S2 — CID 155368895

IUPACtert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(C)(c2ncc(Cc3ccccc3)s2)C1
InChIInChI=1S/C20H26N2O4S2/c1-19(2,3)26-18(23)22-10-11-28(24,25)20(4,14-22)17-21-13-16(27-17)12-15-8-6-5-7-9-15/h5-9,13H,10-12,14H2,1-4H3
InChIKeyDMKXEHWOCGGCTE-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.61
Rot. Bonds3

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

tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 155368895) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID155368895
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Nametert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(C)(c2ncc(Cc3ccccc3)s2)C1
InChIInChI=1S/C20H26N2O4S2/c1-19(2,3)26-18(23)22-10-11-28(24,25)20(4,14-22)17-21-13-16(27-17)12-15-8-6-5-7-9-15/h5-9,13H,10-12,14H2,1-4H3
InChIKeyDMKXEHWOCGGCTE-UHFFFAOYSA-N
XLogP3.61
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Tert-butyl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71656960
Tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71657055
Tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate
CID 118427040
Tert-butyl 4-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 118427041
Tert-butyl 2-[5-[(2-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 155368826
Tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-fluoro-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 155368864
tert-butyl N-[(E)-3-fluoro-2-[[3-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
CID 170972364
Propan-2-yl 4-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71656962
Tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]oxymethyl]azetidine-1-carboxylate
CID 71657056
Ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate
CID 139582152
1-t-Butyloxycarbonyl-4-(2-benzylthiazol-5-yl)piperidine
CID 18187483
1-(2-Benzyl-1,3-thiazol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-one
CID 19005238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 155368895) is tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(C)(c2ncc(Cc3ccccc3)s2)C1.
What is the InChIKey of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is DMKXEHWOCGGCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-19(2,3)26-18(23)22-10-11-28(24,25)20(4,14-22)17-21-13-16(27-17)12-15-8-6-5-7-9-15/h5-9,13H,10-12,14H2,1-4H3.
What are the key properties of tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate?
tert-butyl 2-(5-benzyl-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 3.61, 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)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 155368895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).