3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid

C25H22F6N2O4S2 — CID 58643022

IUPAC3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN2C(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)SC2=S)CC1
InChIInChI=1S/C25H22F6N2O4S2/c26-24(27,28)16-9-15(10-17(11-16)25(29,30)31)19-2-1-18(37-19)12-20-22(36)33(23(38)39-20)13-14-3-6-32(7-4-14)8-5-21(34)35/h1-2,9-12,14H,3-8,13H2,(H,34,35)/b20-12-
InChIKeyUJWNNPNZXKRFII-NDENLUEZSA-N
MW592.58 g/mol
LogP6.37
Rot. Bonds7

About 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid

3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid (PubChem CID 58643022) has the molecular formula C25H22F6N2O4S2 and a molecular weight of 592.58 g/mol. Its IUPAC name is 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid
PubChem CID58643022
Molecular FormulaC25H22F6N2O4S2
Molecular Weight592.58 g/mol
Exact Mass592.09
IUPAC Name3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN2C(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)SC2=S)CC1
InChIInChI=1S/C25H22F6N2O4S2/c26-24(27,28)16-9-15(10-17(11-16)25(29,30)31)19-2-1-18(37-19)12-20-22(36)33(23(38)39-20)13-14-3-6-32(7-4-14)8-5-21(34)35/h1-2,9-12,14H,3-8,13H2,(H,34,35)/b20-12-
InChIKeyUJWNNPNZXKRFII-NDENLUEZSA-N
XLogP6.37
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]piperidin-1-yl]propanoic acid
CID 58643234
6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 11328864
3-[(5Z)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6196013
3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139814900
(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126086776
(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[1-[2-(2H-tetrazol-5-yl)ethyl]piperidin-4-yl]-1,3-thiazolidin-4-one
CID 58642413
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 508093
6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11431750
2-methyl-5-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]pentanoic acid
CID 58644039
6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644696
(5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 176596880
4-[4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
CID 72654800

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid (CID 58643022) is 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CN2C(=O)/C(=C/c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)o3)SC2=S)CC1.
What is the InChIKey of 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is UJWNNPNZXKRFII-NDENLUEZSA-N. The full InChI is InChI=1S/C25H22F6N2O4S2/c26-24(27,28)16-9-15(10-17(11-16)25(29,30)31)19-2-1-18(37-19)12-20-22(36)33(23(38)39-20)13-14-3-6-32(7-4-14)8-5-21(34)35/h1-2,9-12,14H,3-8,13H2,(H,34,35)/b20-12-.
What are the key properties of 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid?
3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 592.58 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 58643022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).