(1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C22H23N3O3S — CID 24577636

IUPAC(1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1occc1-c1nnc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)o1
InChIInChI=1S/C22H23N3O3S/c1-13-15(10-11-27-13)20-23-24-21(28-20)29-14(2)18(26)12-19-22(3,4)16-8-6-7-9-17(16)25(19)5/h6-12,14H,1-5H3/b19-12-
InChIKeyCUIXGKLFZMSDCZ-UNOMPAQXSA-N
MW409.51 g/mol
LogP5.00
Rot. Bonds5

About (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 24577636) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID24577636
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1occc1-c1nnc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)o1
InChIInChI=1S/C22H23N3O3S/c1-13-15(10-11-27-13)20-23-24-21(28-20)29-14(2)18(26)12-19-22(3,4)16-8-6-7-9-17(16)25(19)5/h6-12,14H,1-5H3/b19-12-
InChIKeyCUIXGKLFZMSDCZ-UNOMPAQXSA-N
XLogP5.00
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The IUPAC name of (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 24577636) is (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.
What is the SMILES notation for (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The canonical SMILES for (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is Cc1occc1-c1nnc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)o1.
What is the InChIKey of (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is CUIXGKLFZMSDCZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13-15(10-11-27-13)20-23-24-21(28-20)29-14(2)18(26)12-19-22(3,4)16-8-6-7-9-17(16)25(19)5/h6-12,14H,1-5H3/b19-12-.
What are the key properties of (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 409.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 24577636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).