3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C17H11FN2O3S — CID 3319343

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2cccc(F)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11FN2O3S/c18-11-3-1-2-10(6-11)7-15-16(21)20(17(19)24-15)12-4-5-13-14(8-12)23-9-22-13/h1-8,19H,9H2/b15-7?,19-17-
InChIKeyMCKYWONHEWFZJK-CYXHFSBESA-N
MW342.35 g/mol
LogP3.61
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 3319343) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID3319343
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2cccc(F)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11FN2O3S/c18-11-3-1-2-10(6-11)7-15-16(21)20(17(19)24-15)12-4-5-13-14(8-12)23-9-22-13/h1-8,19H,9H2/b15-7?,19-17-
InChIKeyMCKYWONHEWFZJK-CYXHFSBESA-N
XLogP3.61
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1360799
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1258951
methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 21208601
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 21208604
3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 6626231
2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3802012
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2261539
(5Z)-5-benzylidene-3-(3,4-dichlorophenyl)-2-imino-1,3-thiazolidin-4-one
CID 16633608
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-imino-1,3-thiazolidin-4-one
CID 16633317
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 3319343) is 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2cccc(F)c2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is MCKYWONHEWFZJK-CYXHFSBESA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-11-3-1-2-10(6-11)7-15-16(21)20(17(19)24-15)12-4-5-13-14(8-12)23-9-22-13/h1-8,19H,9H2/b15-7?,19-17-.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 342.35 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3319343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).