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

C13H8F3NO3S2 — CID 6250009

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)SC1=S
InChIInChI=1S/C13H8F3NO3S2/c14-13(15,16)8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19)/b9-5-
InChIKeyPCBRQAADESOVBU-UITAMQMPSA-N
MW347.34 g/mol
LogP2.99
Rot. Bonds3

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6250009) has the molecular formula C13H8F3NO3S2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6250009
Molecular FormulaC13H8F3NO3S2
Molecular Weight347.34 g/mol
Exact Mass346.99
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)SC1=S
InChIInChI=1S/C13H8F3NO3S2/c14-13(15,16)8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19)/b9-5-
InChIKeyPCBRQAADESOVBU-UITAMQMPSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 6250009) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is PCBRQAADESOVBU-UITAMQMPSA-N. The full InChI is InChI=1S/C13H8F3NO3S2/c14-13(15,16)8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19)/b9-5-.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 347.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6250009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).