3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H14ClNO3S — CID 2904349

IUPAC3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C20H14ClNO3S/c1-2-11-25-16-9-7-14(8-10-16)12-18-19(23)22(20(24)26-18)13-15-5-3-4-6-17(15)21/h1,3-10,12H,11,13H2
InChIKeyMLXPXGVZOACIEN-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.59
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2904349) has the molecular formula C20H14ClNO3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2904349
Molecular FormulaC20H14ClNO3S
Molecular Weight383.86 g/mol
Exact Mass383.04
IUPAC Name3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C20H14ClNO3S/c1-2-11-25-16-9-7-14(8-10-16)12-18-19(23)22(20(24)26-18)13-15-5-3-4-6-17(15)21/h1,3-10,12H,11,13H2
InChIKeyMLXPXGVZOACIEN-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(2-chlorophenyl)methyl]-5-[(4-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

(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2217658
N-(2-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126227607
(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668098
(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2175533
(5E)-3-[(2-chlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663176
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640707
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126244325
N-benzyl-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 164625756
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220848
5-[(4-ethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73462937
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2719957
(5Z)-3-[3-(4-methylphenyl)-2-oxopropyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158521584

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2904349) is 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(C=C2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MLXPXGVZOACIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3S/c1-2-11-25-16-9-7-14(8-10-16)12-18-19(23)22(20(24)26-18)13-15-5-3-4-6-17(15)21/h1,3-10,12H,11,13H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 383.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2904349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).