methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate

C7H11N3O4S — CID 21138976

IUPACmethyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCOC(=O)Nc1nc(CC(O)OC)ns1
InChIInChI=1S/C7H11N3O4S/c1-13-5(11)3-4-8-6(15-10-4)9-7(12)14-2/h5,11H,3H2,1-2H3,(H,8,9,10,12)
InChIKeyHOMOAPAJMANWQS-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.22
Rot. Bonds4

About methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate

methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate (PubChem CID 21138976) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate
PubChem CID21138976
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Namemethyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCOC(=O)Nc1nc(CC(O)OC)ns1
InChIInChI=1S/C7H11N3O4S/c1-13-5(11)3-4-8-6(15-10-4)9-7(12)14-2/h5,11H,3H2,1-2H3,(H,8,9,10,12)
InChIKeyHOMOAPAJMANWQS-UHFFFAOYSA-N
XLogP0.22
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 10198517
2-[5-(Methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 21458554
2-[5-(Ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 22726836
2-[5-(Ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]propanoic acid
CID 69888922

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The IUPAC name of methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate (CID 21138976) is methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate.
What is the SMILES notation for methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The canonical SMILES for methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate is COC(=O)Nc1nc(CC(O)OC)ns1.
What is the InChIKey of methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate?
The InChIKey is HOMOAPAJMANWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-13-5(11)3-4-8-6(15-10-4)9-7(12)14-2/h5,11H,3H2,1-2H3,(H,8,9,10,12).
What are the key properties of methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate?
methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate has a molecular weight of 233.25 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(2-hydroxy-2-methoxyethyl)-1,2,4-thiadiazol-5-yl]carbamate is sourced from PubChem (CID 21138976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).