(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C23H22ClN3O4S — CID 1330981

IUPAC(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H22ClN3O4S/c1-31-19-8-7-17(24)13-16(19)14-20-22(29)27(23(30)32-20)15-21(28)26-11-9-25(10-12-26)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/b20-14+
InChIKeyZWJDLSOYDPKPSM-XSFVSMFZSA-N
MW471.97 g/mol
LogP3.73
Rot. Bonds5

About (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1330981) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID1330981
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H22ClN3O4S/c1-31-19-8-7-17(24)13-16(19)14-20-22(29)27(23(30)32-20)15-21(28)26-11-9-25(10-12-26)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/b20-14+
InChIKeyZWJDLSOYDPKPSM-XSFVSMFZSA-N
XLogP3.73
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.73
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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Related Compounds

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126212560
(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126278053
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3968496
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1233616
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027543
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126021035
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 11840398
ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126049517
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6370938
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3276294
methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126025260
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201159

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 1330981) is (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZWJDLSOYDPKPSM-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-31-19-8-7-17(24)13-16(19)14-20-22(29)27(23(30)32-20)15-21(28)26-11-9-25(10-12-26)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/b20-14+.
What are the key properties of (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.97 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1330981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).