(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C19H18ClN3O3S — CID 16648555

IUPAC(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccco2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClN3O3S/c20-14-3-1-4-15(11-14)22-8-6-21(7-9-22)13-23-18(24)17(27-19(23)25)12-16-5-2-10-26-16/h1-5,10-12H,6-9,13H2/b17-12+
InChIKeyCKSPLUJCQSXJKX-SFQUDFHCSA-N
MW403.89 g/mol
LogP3.75
Rot. Bonds4

About (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 16648555) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID16648555
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccco2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18ClN3O3S/c20-14-3-1-4-15(11-14)22-8-6-21(7-9-22)13-23-18(24)17(27-19(23)25)12-16-5-2-10-26-16/h1-5,10-12H,6-9,13H2/b17-12+
InChIKeyCKSPLUJCQSXJKX-SFQUDFHCSA-N
XLogP3.75
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 16648555) is (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccco2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is CKSPLUJCQSXJKX-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c20-14-3-1-4-15(11-14)22-8-6-21(7-9-22)13-23-18(24)17(27-19(23)25)12-16-5-2-10-26-16/h1-5,10-12H,6-9,13H2/b17-12+.
What are the key properties of (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 403.89 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 16648555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).