tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate

C15H17N3O2S — CID 175557533

IUPACtert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C=Cc2ccccc2)ns1
InChIInChI=1S/C15H17N3O2S/c1-15(2,3)20-14(19)17-13-16-12(18-21-13)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17,18,19)
InChIKeyAORBWIQTVCIYIK-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate

tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate (PubChem CID 175557533) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate
PubChem CID175557533
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Nametert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C=Cc2ccccc2)ns1
InChIInChI=1S/C15H17N3O2S/c1-15(2,3)20-14(19)17-13-16-12(18-21-13)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17,18,19)
InChIKeyAORBWIQTVCIYIK-UHFFFAOYSA-N
XLogP4.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate (CID 175557533) is tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C=Cc2ccccc2)ns1.
What is the InChIKey of tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate?
The InChIKey is AORBWIQTVCIYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2,3)20-14(19)17-13-16-12(18-21-13)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17,18,19).
What are the key properties of tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate?
tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate has a molecular weight of 303.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-phenylethenyl)-1,2,4-thiadiazol-5-yl]carbamate is sourced from PubChem (CID 175557533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).