3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C20H16ClNO5S — CID 27418085

IUPAC3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C20H16ClNO5S/c21-15-7-3-1-6-14(15)12-22-19(25)17(28-20(22)26)11-13-5-2-4-8-16(13)27-10-9-18(23)24/h1-8,11H,9-10,12H2,(H,23,24)/b17-11+
InChIKeyKGMAJXTWDRZKAP-GZTJUZNOSA-N
MW417.87 g/mol
LogP4.43
Rot. Bonds7

About 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27418085) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID27418085
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O
InChIInChI=1S/C20H16ClNO5S/c21-15-7-3-1-6-14(15)12-22-19(25)17(28-20(22)26)11-13-5-2-4-8-16(13)27-10-9-18(23)24/h1-8,11H,9-10,12H2,(H,23,24)/b17-11+
InChIKeyKGMAJXTWDRZKAP-GZTJUZNOSA-N
XLogP4.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
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-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126134324
3-[4-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418546
2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1344029
3-[(2,4-dichlorophenyl)methyl]-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3636598
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667741
2-[2-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 124664709
(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6104770
2-[2-[(E)-[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 124667608
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2905873
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409905
3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418184
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126063349

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27418085) is 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2Cl)C1=O.
What is the InChIKey of 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is KGMAJXTWDRZKAP-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c21-15-7-3-1-6-14(15)12-22-19(25)17(28-20(22)26)11-13-5-2-4-8-16(13)27-10-9-18(23)24/h1-8,11H,9-10,12H2,(H,23,24)/b17-11+.
What are the key properties of 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 417.87 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27418085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).