3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one

C22H18N4O3S2 — CID 108729893

IUPAC3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one
SMILESO=C(/C=C/c1coc2ccccc2c1=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C22H18N4O3S2/c27-19(8-7-15-14-29-17-5-2-1-4-16(17)20(15)28)25-9-11-26(12-10-25)22-24-23-21(31-22)18-6-3-13-30-18/h1-8,13-14H,9-12H2/b8-7+
InChIKeyCHXUBIUFKQCYMV-BQYQJAHWSA-N
MW450.55 g/mol
LogP3.73
Rot. Bonds4

About 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one

3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one (PubChem CID 108729893) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one
PubChem CID108729893
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one
SMILESO=C(/C=C/c1coc2ccccc2c1=O)N1CCN(c2nnc(-c3cccs3)s2)CC1
InChIInChI=1S/C22H18N4O3S2/c27-19(8-7-15-14-29-17-5-2-1-4-16(17)20(15)28)25-9-11-26(12-10-25)22-24-23-21(31-22)18-6-3-13-30-18/h1-8,13-14H,9-12H2/b8-7+
InChIKeyCHXUBIUFKQCYMV-BQYQJAHWSA-N
XLogP3.73
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one?
The IUPAC name of 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one (CID 108729893) is 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one.
What is the SMILES notation for 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one?
The canonical SMILES for 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one is O=C(/C=C/c1coc2ccccc2c1=O)N1CCN(c2nnc(-c3cccs3)s2)CC1.
What is the InChIKey of 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one?
The InChIKey is CHXUBIUFKQCYMV-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c27-19(8-7-15-14-29-17-5-2-1-4-16(17)20(15)28)25-9-11-26(12-10-25)22-24-23-21(31-22)18-6-3-13-30-18/h1-8,13-14H,9-12H2/b8-7+.
What are the key properties of 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one?
3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one has a molecular weight of 450.55 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-3-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-1-enyl]chromen-4-one is sourced from PubChem (CID 108729893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).