4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one

C7H8ClN3O2S — CID 80611448

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C7H8ClN3O2S/c8-7-10-9-5(14-7)3-11-1-2-13-4-6(11)12/h1-4H2
InChIKeyBRQGTTRDMCSBPP-UHFFFAOYSA-N
MW233.68 g/mol
LogP0.55
Rot. Bonds2

About 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one (PubChem CID 80611448) has the molecular formula C7H8ClN3O2S and a molecular weight of 233.68 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one
PubChem CID80611448
Molecular FormulaC7H8ClN3O2S
Molecular Weight233.68 g/mol
Exact Mass233.00
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C7H8ClN3O2S/c8-7-10-9-5(14-7)3-11-1-2-13-4-6(11)12/h1-4H2
InChIKeyBRQGTTRDMCSBPP-UHFFFAOYSA-N
XLogP0.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one (CID 80611448) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one is O=C1COCCN1Cc1nnc(Cl)s1.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one?
The InChIKey is BRQGTTRDMCSBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O2S/c8-7-10-9-5(14-7)3-11-1-2-13-4-6(11)12/h1-4H2.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one has a molecular weight of 233.68 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one is sourced from PubChem (CID 80611448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).