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

C21H15F6NO4S3 — CID 11226694

IUPAC3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C21H15F6NO4S3/c22-20(23,24)13-5-11(6-14(8-13)21(25,26)27)12-7-15(34-10-12)9-16-18(31)28(19(33)35-16)2-4-32-3-1-17(29)30/h5-10H,1-4H2,(H,29,30)/b16-9-
InChIKeyIPZUHFSNYNZUIG-SXGWCWSVSA-N
MW555.54 g/mol
LogP6.15
Rot. Bonds8

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

3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid (PubChem CID 11226694) has the molecular formula C21H15F6NO4S3 and a molecular weight of 555.54 g/mol. Its IUPAC name is 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid
PubChem CID11226694
Molecular FormulaC21H15F6NO4S3
Molecular Weight555.54 g/mol
Exact Mass555.01
IUPAC Name3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S
InChIInChI=1S/C21H15F6NO4S3/c22-20(23,24)13-5-11(6-14(8-13)21(25,26)27)12-7-15(34-10-12)9-16-18(31)28(19(33)35-16)2-4-32-3-1-17(29)30/h5-10H,1-4H2,(H,29,30)/b16-9-
InChIKeyIPZUHFSNYNZUIG-SXGWCWSVSA-N
XLogP6.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid (CID 11226694) is 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid is O=C(O)CCOCCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S.
What is the InChIKey of 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid?
The InChIKey is IPZUHFSNYNZUIG-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H15F6NO4S3/c22-20(23,24)13-5-11(6-14(8-13)21(25,26)27)12-7-15(34-10-12)9-16-18(31)28(19(33)35-16)2-4-32-3-1-17(29)30/h5-10H,1-4H2,(H,29,30)/b16-9-.
What are the key properties of 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid?
3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid has a molecular weight of 555.54 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethoxy]propanoic acid is sourced from PubChem (CID 11226694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).