2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C19H17FN4O3S3 — CID 2667960

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H17FN4O3S3/c20-13-3-5-14(6-4-13)24-19(28)30-18(21-24)29-12-16(25)22-7-9-23(10-8-22)17(26)15-2-1-11-27-15/h1-6,11H,7-10,12H2
InChIKeyGBDLVQATRMVPLC-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.47
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2667960) has the molecular formula C19H17FN4O3S3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2667960
Molecular FormulaC19H17FN4O3S3
Molecular Weight464.57 g/mol
Exact Mass464.04
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H17FN4O3S3/c20-13-3-5-14(6-4-13)24-19(28)30-18(21-24)29-12-16(25)22-7-9-23(10-8-22)17(26)15-2-1-11-27-15/h1-6,11H,7-10,12H2
InChIKeyGBDLVQATRMVPLC-UHFFFAOYSA-N
XLogP3.47
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2667960) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GBDLVQATRMVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S3/c20-13-3-5-14(6-4-13)24-19(28)30-18(21-24)29-12-16(25)22-7-9-23(10-8-22)17(26)15-2-1-11-27-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 464.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2667960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).