tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C15H22FN3O6S2 — CID 134423183

IUPACtert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(O)O)cc2F)CS1(=O)=O
InChIInChI=1S/C15H22FN3O6S2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21/h6,11,20-21H,7H2,1-5H3,(H,17,18,22)/t15-/m0/s1
InChIKeyGJEQNUNINIIXBG-HNNXBMFYSA-N
MW423.49 g/mol
LogP1.24
Rot. Bonds2

About tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 134423183) has the molecular formula C15H22FN3O6S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID134423183
Molecular FormulaC15H22FN3O6S2
Molecular Weight423.49 g/mol
Exact Mass423.09
IUPAC Nametert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(O)O)cc2F)CS1(=O)=O
InChIInChI=1S/C15H22FN3O6S2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21/h6,11,20-21H,7H2,1-5H3,(H,17,18,22)/t15-/m0/s1
InChIKeyGJEQNUNINIIXBG-HNNXBMFYSA-N
XLogP1.24
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 134423183) is tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(O)O)cc2F)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is GJEQNUNINIIXBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22FN3O6S2/c1-14(2,3)25-13(22)17-12-18-15(4,7-27(23,24)19(12)5)10-8(16)6-9(26-10)11(20)21/h6,11,20-21H,7H2,1-5H3,(H,17,18,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 423.49 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[5-(dihydroxymethyl)-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 134423183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).