N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide

C31H25F3N6O2S2 — CID 173067352

IUPACN-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1/SC(=C2C(c3ncc(NC(=O)C(F)(F)F)s3)=CC=CC2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H25F3N6O2S2/c1-3-36-22-13-12-20(15-35)14-23(22)38-30-40(17-19-9-5-4-6-10-19)28(41)26(44-30)25-18(2)8-7-11-21(25)27-37-16-24(43-27)39-29(42)31(32,33)34/h4-14,16,18,36H,3,17H2,1-2H3,(H,39,42)/b26-25?,38-30+
InChIKeyJQNFHFIKPDFCJK-RHTYLYAKSA-N
MW634.71 g/mol
LogP7.25
Rot. Bonds7

About N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide

N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 173067352) has the molecular formula C31H25F3N6O2S2 and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID173067352
Molecular FormulaC31H25F3N6O2S2
Molecular Weight634.71 g/mol
Exact Mass634.14
IUPAC NameN-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1/SC(=C2C(c3ncc(NC(=O)C(F)(F)F)s3)=CC=CC2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H25F3N6O2S2/c1-3-36-22-13-12-20(15-35)14-23(22)38-30-40(17-19-9-5-4-6-10-19)28(41)26(44-30)25-18(2)8-7-11-21(25)27-37-16-24(43-27)39-29(42)31(32,33)34/h4-14,16,18,36H,3,17H2,1-2H3,(H,39,42)/b26-25?,38-30+
InChIKeyJQNFHFIKPDFCJK-RHTYLYAKSA-N
XLogP7.25
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

US11319299, Example 447
CID 164608088
N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoro-N-(2-morpholin-4-ylethyl)acetamide
CID 173067364
3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile
CID 173220067

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide (CID 173067352) is N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide is CCNc1ccc(C#N)cc1/N=C1/SC(=C2C(c3ncc(NC(=O)C(F)(F)F)s3)=CC=CC2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JQNFHFIKPDFCJK-RHTYLYAKSA-N. The full InChI is InChI=1S/C31H25F3N6O2S2/c1-3-36-22-13-12-20(15-35)14-23(22)38-30-40(17-19-9-5-4-6-10-19)28(41)26(44-30)25-18(2)8-7-11-21(25)27-37-16-24(43-27)39-29(42)31(32,33)34/h4-14,16,18,36H,3,17H2,1-2H3,(H,39,42)/b26-25?,38-30+.
What are the key properties of N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide?
N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 634.71 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-5-methylcyclohexa-1,3-dien-1-yl]-1,3-thiazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 173067352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).