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

C15H17N3O2S2 — CID 4081288

IUPAC3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESCC(C)c1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-9(2)10-3-5-11(6-4-10)16-14-17-18-15(22-14)21-12-7-8-20-13(12)19/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyUKDCMYKKXNUKFS-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.81
Rot. Bonds5

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

3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one (PubChem CID 4081288) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
PubChem CID4081288
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESCC(C)c1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-9(2)10-3-5-11(6-4-10)16-14-17-18-15(22-14)21-12-7-8-20-13(12)19/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)
InChIKeyUKDCMYKKXNUKFS-UHFFFAOYSA-N
XLogP3.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one (CID 4081288) is 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one is CC(C)c1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1.
What is the InChIKey of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The InChIKey is UKDCMYKKXNUKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-9(2)10-3-5-11(6-4-10)16-14-17-18-15(22-14)21-12-7-8-20-13(12)19/h3-6,9,12H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one has a molecular weight of 335.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 4081288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).