(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H21ClN2O4S — CID 126205244

IUPAC(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C21H21ClN2O4S/c1-2-11-28-17-8-7-16(22)12-15(17)13-18-20(26)24(21(27)29-18)14-19(25)23-9-5-3-4-6-10-23/h1,7-8,12-13H,3-6,9-11,14H2/b18-13-
InChIKeyAQHXAYCCGREZDO-AQTBWJFISA-N
MW432.93 g/mol
LogP3.79
Rot. Bonds5

About (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126205244) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126205244
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C21H21ClN2O4S/c1-2-11-28-17-8-7-16(22)12-15(17)13-18-20(26)24(21(27)29-18)14-19(25)23-9-5-3-4-6-10-23/h1,7-8,12-13H,3-6,9-11,14H2/b18-13-
InChIKeyAQHXAYCCGREZDO-AQTBWJFISA-N
XLogP3.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126222757
(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16627086
2-[2-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 126206534
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3538026
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126215225
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126224125
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3629008
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126387552
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16633108
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665855
(5Z)-5-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6144419

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126205244) is (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCCCC2)C1=O.
What is the InChIKey of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AQHXAYCCGREZDO-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-2-11-28-17-8-7-16(22)12-15(17)13-18-20(26)24(21(27)29-18)14-19(25)23-9-5-3-4-6-10-23/h1,7-8,12-13H,3-6,9-11,14H2/b18-13-.
What are the key properties of (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 432.93 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126205244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).