3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H13NO4S — CID 171132370

IUPAC3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c1-23-14-9-7-12(8-10-14)11-15-17(21)19(18(22)24-15)16(20)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyOTVQUJSIDCSLKX-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.57
Rot. Bonds3

About 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 171132370) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID171132370
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c1-23-14-9-7-12(8-10-14)11-15-17(21)19(18(22)24-15)16(20)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyOTVQUJSIDCSLKX-UHFFFAOYSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxybenzoyl)-1,3-thiazolidine-2,4-dione
CID 126843699
[4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 126355466
5-(anthracen-9-ylmethylidene)-3-benzoyl-1,3-thiazolidine-2,4-dione
CID 3322634
3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 569929
4-[(Z)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18837409
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
4-[[3-benzoyl-5-[(3,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 172511059
N-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]benzamide
CID 18528390
(5Z)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837372
[4-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 126317038
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
5-[(3-hydroxyphenyl)methylidene]-3-(4-methylbenzoyl)-1,3-thiazolidine-2,4-dione
CID 4246526

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 171132370) is 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)N(C(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OTVQUJSIDCSLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-23-14-9-7-12(8-10-14)11-15-17(21)19(18(22)24-15)16(20)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171132370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).