2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C20H15NO7S — CID 23125144

IUPAC2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H15NO7S/c1-28-19(26)13-5-2-11(3-6-13)10-21-17(23)16(29-20(21)27)9-12-4-7-15(22)14(8-12)18(24)25/h2-9,22H,10H2,1H3,(H,24,25)/b16-9-
InChIKeyGRVGJBGJNLALGZ-SXGWCWSVSA-N
MW413.41 g/mol
LogP3.11
Rot. Bonds5

About 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 23125144) has the molecular formula C20H15NO7S and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID23125144
Molecular FormulaC20H15NO7S
Molecular Weight413.41 g/mol
Exact Mass413.06
IUPAC Name2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H15NO7S/c1-28-19(26)13-5-2-11(3-6-13)10-21-17(23)16(29-20(21)27)9-12-4-7-15(22)14(8-12)18(24)25/h2-9,22H,10H2,1H3,(H,24,25)/b16-9-
InChIKeyGRVGJBGJNLALGZ-SXGWCWSVSA-N
XLogP3.11
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
2-hydroxy-5-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74019884
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
2-[2-methoxy-4-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 18864304
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
methyl 3-[[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6198790
(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
CID 87839089
methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 53376696
methyl 4-[(E)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124664489
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
methyl 4-[[(5Z)-5-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 53377033
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4914532

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 23125144) is 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)c(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is GRVGJBGJNLALGZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H15NO7S/c1-28-19(26)13-5-2-11(3-6-13)10-21-17(23)16(29-20(21)27)9-12-4-7-15(22)14(8-12)18(24)25/h2-9,22H,10H2,1H3,(H,24,25)/b16-9-.
What are the key properties of 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 413.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 23125144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).