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

C37H36F3N7O3S2 — CID 173067364

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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCNc1ccc(C#N)cc1/N=C1/SC(=C2C(c3ncc(N(CCN4CCOCC4)C(=O)C(F)(F)F)s3)=CC=CC2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C37H36F3N7O3S2/c1-3-42-28-13-12-26(21-41)20-29(28)44-36-47(23-25-9-5-4-6-10-25)34(48)32(52-36)31-24(2)8-7-11-27(31)33-43-22-30(51-33)46(35(49)37(38,39)40)15-14-45-16-18-50-19-17-45/h4-13,20,22,24,42H,3,14-19,23H2,1-2H3/b32-31?,44-36+
InChIKeyVDXRSIVSLJIEGO-VEJNZHNZSA-N
MW747.87 g/mol
LogP6.98
Rot. Bonds10

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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide

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 (PubChem CID 173067364) has the molecular formula C37H36F3N7O3S2 and a molecular weight of 747.87 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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide.

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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID173067364
Molecular FormulaC37H36F3N7O3S2
Molecular Weight747.87 g/mol
Exact Mass747.23
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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCNc1ccc(C#N)cc1/N=C1/SC(=C2C(c3ncc(N(CCN4CCOCC4)C(=O)C(F)(F)F)s3)=CC=CC2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C37H36F3N7O3S2/c1-3-42-28-13-12-26(21-41)20-29(28)44-36-47(23-25-9-5-4-6-10-25)34(48)32(52-36)31-24(2)8-7-11-27(31)33-43-22-30(51-33)46(35(49)37(38,39)40)15-14-45-16-18-50-19-17-45/h4-13,20,22,24,42H,3,14-19,23H2,1-2H3/b32-31?,44-36+
InChIKeyVDXRSIVSLJIEGO-VEJNZHNZSA-N
XLogP6.98
TPSA114.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

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
1-Methyl-3-(2-morpholin-4-ylanilino)-7-(1,3-thiazol-2-yl)quinoxalin-2-one
CID 146479488

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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide (CID 173067364) 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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide.
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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide is CCNc1ccc(C#N)cc1/N=C1/SC(=C2C(c3ncc(N(CCN4CCOCC4)C(=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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is VDXRSIVSLJIEGO-VEJNZHNZSA-N. The full InChI is InChI=1S/C37H36F3N7O3S2/c1-3-42-28-13-12-26(21-41)20-29(28)44-36-47(23-25-9-5-4-6-10-25)34(48)32(52-36)31-24(2)8-7-11-27(31)33-43-22-30(51-33)46(35(49)37(38,39)40)15-14-45-16-18-50-19-17-45/h4-13,20,22,24,42H,3,14-19,23H2,1-2H3/b32-31?,44-36+.
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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide?
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 has a molecular weight of 747.87 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-trifluoro-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 173067364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).