4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C20H17NO6S — CID 2171457

IUPAC4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(C)C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17NO6S/c1-21-18(22)16(28-20(21)25)10-14-4-3-5-15(26-2)17(14)27-11-12-6-8-13(9-7-12)19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b16-10+
InChIKeyZBUNPUYSKYTBLP-MHWRWJLKSA-N
MW399.42 g/mol
LogP3.64
Rot. Bonds6

About 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 2171457) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID2171457
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(C)C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17NO6S/c1-21-18(22)16(28-20(21)25)10-14-4-3-5-15(26-2)17(14)27-11-12-6-8-13(9-7-12)19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b16-10+
InChIKeyZBUNPUYSKYTBLP-MHWRWJLKSA-N
XLogP3.64
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 2171457) is 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is COc1cccc(/C=C2/SC(=O)N(C)C2=O)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZBUNPUYSKYTBLP-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-21-18(22)16(28-20(21)25)10-14-4-3-5-15(26-2)17(14)27-11-12-6-8-13(9-7-12)19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b16-10+.
What are the key properties of 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 2171457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).