3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate

C20H16NO5S- — CID 2186801

IUPAC3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C20H17NO5S/c1-2-21-18(22)17(27-20(21)25)11-13-6-8-16(9-7-13)26-12-14-4-3-5-15(10-14)19(23)24/h3-11H,2,12H2,1H3,(H,23,24)/p-1/b17-11+
InChIKeyVDBLPWPLIRETBT-GZTJUZNOSA-M
MW382.42 g/mol
LogP2.69
Rot. Bonds6

About 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate

3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 2186801) has the molecular formula C20H16NO5S- and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID2186801
Molecular FormulaC20H16NO5S-
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O
InChIInChI=1S/C20H17NO5S/c1-2-21-18(22)17(27-20(21)25)11-13-6-8-16(9-7-13)26-12-14-4-3-5-15(10-14)19(23)24/h3-11H,2,12H2,1H3,(H,23,24)/p-1/b17-11+
InChIKeyVDBLPWPLIRETBT-GZTJUZNOSA-M
XLogP2.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.69
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 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

3-[[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7872690
(5Z)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2202274
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
N,N-diethyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126222803
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126357834
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
(5E)-3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126100864
N-butyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126220368
propan-2-yl 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103210
N-(4-ethoxyphenyl)-2-[(5E)-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126107110
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126113520

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 2186801) is 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O.
What is the InChIKey of 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is VDBLPWPLIRETBT-GZTJUZNOSA-M. The full InChI is InChI=1S/C20H17NO5S/c1-2-21-18(22)17(27-20(21)25)11-13-6-8-16(9-7-13)26-12-14-4-3-5-15(10-14)19(23)24/h3-11H,2,12H2,1H3,(H,23,24)/p-1/b17-11+.
What are the key properties of 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate?
3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2186801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).