2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one

C25H21NO4S — CID 91098288

IUPAC2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(O)N(CC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C25H21NO4S/c1-30-21-13-7-17(8-14-21)15-23-24(28)26(25(29)31-23)16-22(27)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15,25,29H,16H2,1H3
InChIKeyGBETUKKULNQTLI-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.44
Rot. Bonds6

About 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one

2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 91098288) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID91098288
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(O)N(CC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C25H21NO4S/c1-30-21-13-7-17(8-14-21)15-23-24(28)26(25(29)31-23)16-22(27)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15,25,29H,16H2,1H3
InChIKeyGBETUKKULNQTLI-UHFFFAOYSA-N
XLogP4.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 174918304
3-ethyl-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 137424431
3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 171132370
methyl 2-[(5Z)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2174753
N-[(2S,5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 92531239
4-[(Z)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18837409
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
[4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 126355466
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide
CID 4759097
(5Z)-3-(3-bromopropyl)-5-[[4-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 137424500
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one (CID 91098288) is 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(O)N(CC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is GBETUKKULNQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-30-21-13-7-17(8-14-21)15-23-24(28)26(25(29)31-23)16-22(27)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15,25,29H,16H2,1H3.
What are the key properties of 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one?
2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 431.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 91098288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).