ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate

C24H20N4O2S — CID 18531239

IUPACethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1/SC=C(c2ccccc2)C(C#N)=C(N)N1c1ccc(C)cc1
InChIInChI=1S/C24H20N4O2S/c1-3-30-24(29)20(14-26)23-28(18-11-9-16(2)10-12-18)22(27)19(13-25)21(15-31-23)17-7-5-4-6-8-17/h4-12,15H,3,27H2,1-2H3/b23-20+
InChIKeyBWTAZUUSWGIWGQ-BSYVCWPDSA-N
MW428.52 g/mol
LogP4.58
Rot. Bonds4

About ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate

ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate (PubChem CID 18531239) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate
PubChem CID18531239
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Nameethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=C1/SC=C(c2ccccc2)C(C#N)=C(N)N1c1ccc(C)cc1
InChIInChI=1S/C24H20N4O2S/c1-3-30-24(29)20(14-26)23-28(18-11-9-16(2)10-12-18)22(27)19(13-25)21(15-31-23)17-7-5-4-6-8-17/h4-12,15H,3,27H2,1-2H3/b23-20+
InChIKeyBWTAZUUSWGIWGQ-BSYVCWPDSA-N
XLogP4.58
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6008833
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626054
ethyl (2E)-2-cyano-2-[5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 665433
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626055
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
ethyl 4-[[2-cyano-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)acetyl]amino]benzoate
CID 155490766
ethyl (2E)-2-(3,4-diphenyl-1,3-thiazol-2-ylidene)-3-oxobutanoate
CID 18529632
ethyl 2-[[(2Z)-2-cyano-2-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53483317
ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 98158247
ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626060
ethyl 2-cyano-2-(4-methyl-1,3-dithiol-2-ylidene)acetate
CID 54486361
ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate
CID 102078670

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate (CID 18531239) is ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate is CCOC(=O)/C(C#N)=C1/SC=C(c2ccccc2)C(C#N)=C(N)N1c1ccc(C)cc1.
What is the InChIKey of ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate?
The InChIKey is BWTAZUUSWGIWGQ-BSYVCWPDSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-3-30-24(29)20(14-26)23-28(18-11-9-16(2)10-12-18)22(27)19(13-25)21(15-31-23)17-7-5-4-6-8-17/h4-12,15H,3,27H2,1-2H3/b23-20+.
What are the key properties of ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate?
ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate has a molecular weight of 428.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4-amino-5-cyano-3-(4-methylphenyl)-6-phenyl-1,3-thiazepin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 18531239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).