3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H28N2O4S — CID 5036394

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)COc1ccc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1
InChIInChI=1S/C22H28N2O4S/c1-16(2)15-28-18-9-7-17(8-10-18)13-19-21(26)24(22(27)29-19)14-20(25)23-11-5-3-4-6-12-23/h7-10,13,16H,3-6,11-12,14-15H2,1-2H3
InChIKeyPUNJDVUQIIGBSU-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.16
Rot. Bonds6

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5036394) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID5036394
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)COc1ccc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1
InChIInChI=1S/C22H28N2O4S/c1-16(2)15-28-18-9-7-17(8-10-18)13-19-21(26)24(22(27)29-19)14-20(25)23-11-5-3-4-6-12-23/h7-10,13,16H,3-6,11-12,14-15H2,1-2H3
InChIKeyPUNJDVUQIIGBSU-UHFFFAOYSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 3159285
(5E)-3-(2-aminoethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90234725
5-[(4-methylsulfanylphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75345968
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1370654
N-(4-iodophenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126348794
N-(4-methoxyphenyl)-2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170526
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124642822
N-(2-methylphenyl)-2-[5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3954541
(5Z)-5-[(4-butoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361152
2-[(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379099
2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7344939

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 5036394) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)COc1ccc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PUNJDVUQIIGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(2)15-28-18-9-7-17(8-10-18)13-19-21(26)24(22(27)29-19)14-20(25)23-11-5-3-4-6-12-23/h7-10,13,16H,3-6,11-12,14-15H2,1-2H3.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 416.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5036394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).