4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid

C15H13F3N2O3S — CID 135498939

IUPAC4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid
SMILESO=C(O)CCC/N=C1\NC(=O)/C(=C/c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H13F3N2O3S/c16-15(17,18)10-5-2-1-4-9(10)8-11-13(23)20-14(24-11)19-7-3-6-12(21)22/h1-2,4-5,8H,3,6-7H2,(H,21,22)(H,19,20,23)/b11-8-
InChIKeyLMQANTOWGZRIMT-FLIBITNWSA-N
MW358.34 g/mol
LogP3.13
Rot. Bonds5

About 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid

4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid (PubChem CID 135498939) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid
PubChem CID135498939
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid
SMILESO=C(O)CCC/N=C1\NC(=O)/C(=C/c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H13F3N2O3S/c16-15(17,18)10-5-2-1-4-9(10)8-11-13(23)20-14(24-11)19-7-3-6-12(21)22/h1-2,4-5,8H,3,6-7H2,(H,21,22)(H,19,20,23)/b11-8-
InChIKeyLMQANTOWGZRIMT-FLIBITNWSA-N
XLogP3.13
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-hydroxyimino-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 136732570
(5Z)-2-(3-hydroxypropylimino)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137249139
(5E)-5-[(2-fluorophenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 136772715
3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
CID 135404662
ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate
CID 135444482
(5E)-5-[(2-methoxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135736113
2-[(5E)-4-oxo-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1207548
(5E)-5-[(2-chlorophenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 137223035
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135523358
(5Z)-5-(furan-2-ylmethylidene)-2-(2-hydroxyethylimino)-1,3-thiazolidin-4-one
CID 137004547
5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135486728
5-benzylidene-2-benzylimino-1,3-thiazolidin-4-one
CID 135538834

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid?
The IUPAC name of 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid (CID 135498939) is 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid.
What is the SMILES notation for 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid?
The canonical SMILES for 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid is O=C(O)CCC/N=C1\NC(=O)/C(=C/c2ccccc2C(F)(F)F)S1.
What is the InChIKey of 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid?
The InChIKey is LMQANTOWGZRIMT-FLIBITNWSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c16-15(17,18)10-5-2-1-4-9(10)8-11-13(23)20-14(24-11)19-7-3-6-12(21)22/h1-2,4-5,8H,3,6-7H2,(H,21,22)(H,19,20,23)/b11-8-.
What are the key properties of 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid?
4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid has a molecular weight of 358.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]butanoic acid is sourced from PubChem (CID 135498939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).