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

C33H37N3O4S — CID 126278053

IUPAC(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C33H37N3O4S/c1-40-28-8-7-26(33-18-22-13-23(19-33)15-24(14-22)20-33)16-25(28)17-29-31(38)36(32(39)41-29)21-30(37)35-11-9-34(10-12-35)27-5-3-2-4-6-27/h2-8,16-17,22-24H,9-15,18-21H2,1H3/b29-17+
InChIKeyDSWDYEFIMJDHRJ-STBIYBPSSA-N
MW571.74 g/mol
LogP5.55
Rot. Bonds6

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

(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126278053) has the molecular formula C33H37N3O4S and a molecular weight of 571.74 g/mol. Its IUPAC name is (5E)-5-[[5-(1-adamantyl)-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-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126278053
Molecular FormulaC33H37N3O4S
Molecular Weight571.74 g/mol
Exact Mass571.25
IUPAC Name(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C33H37N3O4S/c1-40-28-8-7-26(33-18-22-13-23(19-33)15-24(14-22)20-33)16-25(28)17-29-31(38)36(32(39)41-29)21-30(37)35-11-9-34(10-12-35)27-5-3-2-4-6-27/h2-8,16-17,22-24H,9-15,18-21H2,1H3/b29-17+
InChIKeyDSWDYEFIMJDHRJ-STBIYBPSSA-N
XLogP5.55
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 55.55
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'}

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

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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-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981
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
2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126281531
2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126277720
(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
2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126282715
5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3855259
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
(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664721

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1-adamantyl)-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-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126278053) is (5E)-5-[[5-(1-adamantyl)-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-(1-adamantyl)-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-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DSWDYEFIMJDHRJ-STBIYBPSSA-N. The full InChI is InChI=1S/C33H37N3O4S/c1-40-28-8-7-26(33-18-22-13-23(19-33)15-24(14-22)20-33)16-25(28)17-29-31(38)36(32(39)41-29)21-30(37)35-11-9-34(10-12-35)27-5-3-2-4-6-27/h2-8,16-17,22-24H,9-15,18-21H2,1H3/b29-17+.
What are the key properties of (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 571.74 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126278053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).