3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one

C20H21N3O2S2 — CID 3603656

IUPAC3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C20H21N3O2S2/c1-20(2,3)17(24)13-26-19-23-22-18(27-19)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyMPLYIZMUOZJNFC-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.78
Rot. Bonds7

About 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one

3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (PubChem CID 3603656) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
PubChem CID3603656
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C20H21N3O2S2/c1-20(2,3)17(24)13-26-19-23-22-18(27-19)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyMPLYIZMUOZJNFC-UHFFFAOYSA-N
XLogP5.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (CID 3603656) is 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is CC(C)(C)C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The InChIKey is MPLYIZMUOZJNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-20(2,3)17(24)13-26-19-23-22-18(27-19)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22).
What are the key properties of 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one has a molecular weight of 399.54 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 3603656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).