3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C22H12F3N2O5S- — CID 6104912

IUPAC3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13F3N2O5S/c23-22(24,25)32-15-6-4-14(5-7-15)27-19(28)18(33-21(27)26)11-16-8-9-17(31-16)12-2-1-3-13(10-12)20(29)30/h1-11,26H,(H,29,30)/p-1/b18-11-,26-21-
InChIKeyMBJNMDBAACSSKO-HMQCCPTKSA-M
MW473.41 g/mol
LogP4.26
Rot. Bonds5

About 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 6104912) has the molecular formula C22H12F3N2O5S- and a molecular weight of 473.41 g/mol. Its IUPAC name is 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID6104912
Molecular FormulaC22H12F3N2O5S-
Molecular Weight473.41 g/mol
Exact Mass473.04
IUPAC Name3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13F3N2O5S/c23-22(24,25)32-15-6-4-14(5-7-15)27-19(28)18(33-21(27)26)11-16-8-9-17(31-16)12-2-1-3-13(10-12)20(29)30/h1-11,26H,(H,29,30)/p-1/b18-11-,26-21-
InChIKeyMBJNMDBAACSSKO-HMQCCPTKSA-M
XLogP4.26
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 5292653
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-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 3905569
ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 5292862
methyl 3-[5-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5292190
3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 4217656
3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 5059300
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
2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2291691
3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1360799
3-(4-fluorophenyl)-2-imino-5-[[5-(2,4,5-trichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 4111598
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 7453038

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 6104912) is 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is MBJNMDBAACSSKO-HMQCCPTKSA-M. The full InChI is InChI=1S/C22H13F3N2O5S/c23-22(24,25)32-15-6-4-14(5-7-15)27-19(28)18(33-21(27)26)11-16-8-9-17(31-16)12-2-1-3-13(10-12)20(29)30/h1-11,26H,(H,29,30)/p-1/b18-11-,26-21-.
What are the key properties of 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 473.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6104912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).