N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide

C34H32F3N7O2S2 — CID 88915890

IUPACN-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)c2ccc(N(CCCC#N)C(=O)C(F)(F)F)cc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H32F3N7O2S2/c1-4-40-26-14-12-24(20-39)18-27(26)41-33-44(21-23-10-6-5-7-11-23)31(45)30(48-33)22(2)42(3)28-15-13-25(19-29(28)47)43(17-9-8-16-38)32(46)34(35,36)37/h5-7,10-15,18-19,40,47H,4,8-9,17,21H2,1-3H3/b30-22+,41-33-
InChIKeyAHNOFZIPFQEFEW-GGORPWNESA-N
MW691.81 g/mol
LogP7.61
Rot. Bonds11

About N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide

N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide (PubChem CID 88915890) has the molecular formula C34H32F3N7O2S2 and a molecular weight of 691.81 g/mol. Its IUPAC name is N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
PubChem CID88915890
Molecular FormulaC34H32F3N7O2S2
Molecular Weight691.81 g/mol
Exact Mass691.20
IUPAC NameN-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)c2ccc(N(CCCC#N)C(=O)C(F)(F)F)cc2S)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H32F3N7O2S2/c1-4-40-26-14-12-24(20-39)18-27(26)41-33-44(21-23-10-6-5-7-11-23)31(45)30(48-33)22(2)42(3)28-15-13-25(19-29(28)47)43(17-9-8-16-38)32(46)34(35,36)37/h5-7,10-15,18-19,40,47H,4,8-9,17,21H2,1-3H3/b30-22+,41-33-
InChIKeyAHNOFZIPFQEFEW-GGORPWNESA-N
XLogP7.61
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.81
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide (CID 88915890) is N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide is CCNc1ccc(C#N)cc1/N=C1\S/C(=C(\C)N(C)c2ccc(N(CCCC#N)C(=O)C(F)(F)F)cc2S)C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
The InChIKey is AHNOFZIPFQEFEW-GGORPWNESA-N. The full InChI is InChI=1S/C34H32F3N7O2S2/c1-4-40-26-14-12-24(20-39)18-27(26)41-33-44(21-23-10-6-5-7-11-23)31(45)30(48-33)22(2)42(3)28-15-13-25(19-29(28)47)43(17-9-8-16-38)32(46)34(35,36)37/h5-7,10-15,18-19,40,47H,4,8-9,17,21H2,1-3H3/b30-22+,41-33-.
What are the key properties of N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide?
N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide has a molecular weight of 691.81 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1E)-1-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl]-methylamino]-3-sulfanylphenyl]-N-(3-cyanopropyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88915890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).