(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide

C25H21ClF3N3O2S — CID 18875132

IUPAC(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C25H21ClF3N3O2S/c1-3-11-31-22(33)19(14-30)24-32(18-8-5-15(4-2)6-9-18)23(34)21(35-24)13-16-12-17(25(27,28)29)7-10-20(16)26/h3,5-10,12,21H,1,4,11,13H2,2H3,(H,31,33)/b24-19-
InChIKeyXMCVMSPKOCYPJA-CLCOLTQESA-N
MW519.98 g/mol
LogP5.65
Rot. Bonds7

About (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide

(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide (PubChem CID 18875132) has the molecular formula C25H21ClF3N3O2S and a molecular weight of 519.98 g/mol. Its IUPAC name is (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide.

Molecular Properties

Compound Name(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide
PubChem CID18875132
Molecular FormulaC25H21ClF3N3O2S
Molecular Weight519.98 g/mol
Exact Mass519.10
IUPAC Name(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C25H21ClF3N3O2S/c1-3-11-31-22(33)19(14-30)24-32(18-8-5-15(4-2)6-9-18)23(34)21(35-24)13-16-12-17(25(27,28)29)7-10-20(16)26/h3,5-10,12,21H,1,4,11,13H2,2H3,(H,31,33)/b24-19-
InChIKeyXMCVMSPKOCYPJA-CLCOLTQESA-N
XLogP5.65
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide?
The IUPAC name of (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide (CID 18875132) is (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide.
What is the SMILES notation for (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide?
The canonical SMILES for (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide is C=CCNC(=O)/C(C#N)=C1\SC(Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccc(CC)cc1.
What is the InChIKey of (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide?
The InChIKey is XMCVMSPKOCYPJA-CLCOLTQESA-N. The full InChI is InChI=1S/C25H21ClF3N3O2S/c1-3-11-31-22(33)19(14-30)24-32(18-8-5-15(4-2)6-9-18)23(34)21(35-24)13-16-12-17(25(27,28)29)7-10-20(16)26/h3,5-10,12,21H,1,4,11,13H2,2H3,(H,31,33)/b24-19-.
What are the key properties of (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide?
(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide has a molecular weight of 519.98 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide is sourced from PubChem (CID 18875132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).