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

C21H13FN2O4S — CID 1360799

IUPAC3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13FN2O4S/c22-13-3-1-12(2-4-13)16-8-6-15(28-16)10-19-20(25)24(21(23)29-19)14-5-7-17-18(9-14)27-11-26-17/h1-10,23H,11H2/b19-10?,23-21-
InChIKeyYLHPFFGZAIWFPI-LNWMIWDOSA-N
MW408.41 g/mol
LogP4.87
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 1360799) has the molecular formula C21H13FN2O4S and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID1360799
Molecular FormulaC21H13FN2O4S
Molecular Weight408.41 g/mol
Exact Mass408.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H13FN2O4S/c22-13-3-1-12(2-4-13)16-8-6-15(28-16)10-19-20(25)24(21(23)29-19)14-5-7-17-18(9-14)27-11-26-17/h1-10,23H,11H2/b19-10?,23-21-
InChIKeyYLHPFFGZAIWFPI-LNWMIWDOSA-N
XLogP4.87
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336027
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
3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 3319343
3-(4-fluorophenyl)-2-imino-5-[[5-(2,4,5-trichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 4111598
3-(4-fluorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922254
3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 3905569
3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 6626231
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 21208604
3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126215766
(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
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350735

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 1360799) is 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is YLHPFFGZAIWFPI-LNWMIWDOSA-N. The full InChI is InChI=1S/C21H13FN2O4S/c22-13-3-1-12(2-4-13)16-8-6-15(28-16)10-19-20(25)24(21(23)29-19)14-5-7-17-18(9-14)27-11-26-17/h1-10,23H,11H2/b19-10?,23-21-.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 408.41 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1360799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).