tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate

C15H21N3O6S — CID 90737777

IUPACtert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C15H21N3O6S/c1-15(2,3)24-14(21)16-7-6-10-4-5-11(12(19)8-10)18-9-13(20)17-25(18,22)23/h4-5,8-9,17,19-20H,6-7H2,1-3H3,(H,16,21)
InChIKeyUSLMZJJYRMHIBF-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.47
Rot. Bonds4

About tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate (PubChem CID 90737777) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
PubChem CID90737777
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C15H21N3O6S/c1-15(2,3)24-14(21)16-7-6-10-4-5-11(12(19)8-10)18-9-13(20)17-25(18,22)23/h4-5,8-9,17,19-20H,6-7H2,1-3H3,(H,16,21)
InChIKeyUSLMZJJYRMHIBF-UHFFFAOYSA-N
XLogP1.47
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate
CID 91435813
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91302559
5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90789763
5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90895549
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 141041637
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate (CID 90737777) is tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate?
The InChIKey is USLMZJJYRMHIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-15(2,3)24-14(21)16-7-6-10-4-5-11(12(19)8-10)18-9-13(20)17-25(18,22)23/h4-5,8-9,17,19-20H,6-7H2,1-3H3,(H,16,21).
What are the key properties of tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate has a molecular weight of 371.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 90737777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).