3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H10F3NO3S2 — CID 1320951

IUPAC3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)12-5-2-6-13(9-12)22-15(23)14(27-17(22)26)8-10-3-1-4-11(7-10)16(24)25/h1-9H,(H,24,25)/b14-8-
InChIKeyPKUJNGORRVWSJX-ZSOIEALJSA-N
MW409.41 g/mol
LogP4.81
Rot. Bonds3

About 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 1320951) has the molecular formula C18H10F3NO3S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID1320951
Molecular FormulaC18H10F3NO3S2
Molecular Weight409.41 g/mol
Exact Mass409.01
IUPAC Name3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)12-5-2-6-13(9-12)22-15(23)14(27-17(22)26)8-10-3-1-4-11(7-10)16(24)25/h1-9H,(H,24,25)/b14-8-
InChIKeyPKUJNGORRVWSJX-ZSOIEALJSA-N
XLogP4.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.81
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 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 1320951) is 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1cccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is PKUJNGORRVWSJX-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-5-2-6-13(9-12)22-15(23)14(27-17(22)26)8-10-3-1-4-11(7-10)16(24)25/h1-9H,(H,24,25)/b14-8-.
What are the key properties of 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 409.41 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 1320951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).