3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C22H18ClNO7S — CID 2939376

IUPAC3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O
InChIInChI=1S/C22H18ClNO7S/c1-12(21(28)30-2)24-19(25)18(32-22(24)29)10-13-6-7-17(16(23)9-13)31-11-14-4-3-5-15(8-14)20(26)27/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyITKBXAIHQXETHP-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.22
Rot. Bonds7

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

3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 2939376) has the molecular formula C22H18ClNO7S and a molecular weight of 475.91 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID2939376
Molecular FormulaC22H18ClNO7S
Molecular Weight475.91 g/mol
Exact Mass475.05
IUPAC Name3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O
InChIInChI=1S/C22H18ClNO7S/c1-12(21(28)30-2)24-19(25)18(32-22(24)29)10-13-6-7-17(16(23)9-13)31-11-14-4-3-5-15(8-14)20(26)27/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyITKBXAIHQXETHP-UHFFFAOYSA-N
XLogP4.22
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[[2-chloro-4-[[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3744075
3-[[2-methoxy-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2187469
3-[[4-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6103252
3-[[2-methoxy-4-[(Z)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 2187470
3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126244008
3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126098780
methyl (2S)-2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105218
(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063272
methyl (2R)-2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076416
3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126155405
methyl (2S)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072502
methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126101978

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 2939376) is 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COC(=O)C(C)N1C(=O)SC(=Cc2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O.
What is the InChIKey of 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ITKBXAIHQXETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO7S/c1-12(21(28)30-2)24-19(25)18(32-22(24)29)10-13-6-7-17(16(23)9-13)31-11-14-4-3-5-15(8-14)20(26)27/h3-10,12H,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 475.91 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 2939376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).