2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole

C15H18N2OS — CID 23432090

IUPAC2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole
SMILESCC/C=C/COc1ccc(-c2nnc(CC)s2)cc1
InChIInChI=1S/C15H18N2OS/c1-3-5-6-11-18-13-9-7-12(8-10-13)15-17-16-14(4-2)19-15/h5-10H,3-4,11H2,1-2H3/b6-5+
InChIKeyRQLKRPXAIRPEID-AATRIKPKSA-N
MW274.39 g/mol
LogP4.11
Rot. Bonds6

About 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole

2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole (PubChem CID 23432090) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole
PubChem CID23432090
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole
SMILESCC/C=C/COc1ccc(-c2nnc(CC)s2)cc1
InChIInChI=1S/C15H18N2OS/c1-3-5-6-11-18-13-9-7-12(8-10-13)15-17-16-14(4-2)19-15/h5-10H,3-4,11H2,1-2H3/b6-5+
InChIKeyRQLKRPXAIRPEID-AATRIKPKSA-N
XLogP4.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole (CID 23432090) is 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole is CC/C=C/COc1ccc(-c2nnc(CC)s2)cc1.
What is the InChIKey of 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole?
The InChIKey is RQLKRPXAIRPEID-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-5-6-11-18-13-9-7-12(8-10-13)15-17-16-14(4-2)19-15/h5-10H,3-4,11H2,1-2H3/b6-5+.
What are the key properties of 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole?
2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole has a molecular weight of 274.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[4-[(E)-pent-2-enoxy]phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 23432090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).