3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate

C21H14NO5S- — CID 7872690

IUPAC3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C21H15NO5S/c1-2-10-22-19(23)18(28-21(22)26)12-14-6-8-17(9-7-14)27-13-15-4-3-5-16(11-15)20(24)25/h1,3-9,11-12H,10,13H2,(H,24,25)/p-1/b18-12-
InChIKeyQRVGUBKWWROZPL-PDGQHHTCSA-M
MW392.41 g/mol
LogP2.30
Rot. Bonds6

About 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate

3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 7872690) has the molecular formula C21H14NO5S- and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID7872690
Molecular FormulaC21H14NO5S-
Molecular Weight392.41 g/mol
Exact Mass392.06
IUPAC Name3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C21H15NO5S/c1-2-10-22-19(23)18(28-21(22)26)12-14-6-8-17(9-7-14)27-13-15-4-3-5-16(11-15)20(24)25/h1,3-9,11-12H,10,13H2,(H,24,25)/p-1/b18-12-
InChIKeyQRVGUBKWWROZPL-PDGQHHTCSA-M
XLogP2.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate 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

3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2186801
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208927
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3481793
(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316339
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 7322138
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126357834
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
N,N-diethyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126222803
propan-2-yl 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103210
5-[(4-ethylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2915659

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 7872690) is 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is C#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O.
What is the InChIKey of 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is QRVGUBKWWROZPL-PDGQHHTCSA-M. The full InChI is InChI=1S/C21H15NO5S/c1-2-10-22-19(23)18(28-21(22)26)12-14-6-8-17(9-7-14)27-13-15-4-3-5-16(11-15)20(24)25/h1,3-9,11-12H,10,13H2,(H,24,25)/p-1/b18-12-.
What are the key properties of 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 392.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7872690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).