3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one

C13H13N3O2S2 — CID 3279719

IUPAC3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESCc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIInChI=1S/C13H13N3O2S2/c1-8-2-4-9(5-3-8)14-12-15-16-13(20-12)19-10-6-7-18-11(10)17/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyRCNUPZGEQGVAFY-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.00
Rot. Bonds4

About 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one

3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one (PubChem CID 3279719) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
PubChem CID3279719
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESCc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIInChI=1S/C13H13N3O2S2/c1-8-2-4-9(5-3-8)14-12-15-16-13(20-12)19-10-6-7-18-11(10)17/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyRCNUPZGEQGVAFY-UHFFFAOYSA-N
XLogP3.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one (CID 3279719) is 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one is Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1.
What is the InChIKey of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The InChIKey is RCNUPZGEQGVAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-8-2-4-9(5-3-8)14-12-15-16-13(20-12)19-10-6-7-18-11(10)17/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one has a molecular weight of 307.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 3279719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).