methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

C22H17N3O4S — CID 1194132

IUPACmethyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H17N3O4S/c1-29-19(26)12-18-21(28)25(16-10-6-3-7-11-16)22(30-18)17(13-23)20(27)24-14-15-8-4-2-5-9-15/h2-12H,14H2,1H3,(H,24,27)/b18-12+,22-17-
InChIKeyUHVOPBHOCUTTBX-JPTVTEEHSA-N
MW419.46 g/mol
LogP0.84
Rot. Bonds5

About methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 1194132) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID1194132
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Namemethyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H17N3O4S/c1-29-19(26)12-18-21(28)25(16-10-6-3-7-11-16)22(30-18)17(13-23)20(27)24-14-15-8-4-2-5-9-15/h2-12H,14H2,1H3,(H,24,27)/b18-12+,22-17-
InChIKeyUHVOPBHOCUTTBX-JPTVTEEHSA-N
XLogP0.84
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

Ethyl 2-cyano-2-(3-ethyl-5-((2-fluorophenylamino)methylene)-4-oxothiazolidin-2-ylidene)acetate
CID 44579008
Ethyl 2-(5-((m-toluidino)methylene)-3-ethyl-4-oxothiazolidin-2-ylidene)-2-cyanoacetate
CID 44579150
Ethyl 2-(5-((4-acetylphenylamino)methylene)-3-ethyl-4-oxothiazolidin-2-ylidene)-2-cyanoacetate
CID 44579203
methyl (2E)-{(2Z)-2-[1-cyano-2-oxo-2-(piperidin-1-yl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene}ethanoate
CID 1862881
(E)-methyl 2-((Z)-2-(1-cyano-2-morpholino-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1865013
(Z)-ethyl 2-((E)-2-(1-cyano-2-(methylamino)-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1867503
(E)-methyl 2-((Z)-2-(1-cyano-2-(methylamino)-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1868305
ethyl cyano[3-ethyl-5-(1-ethyl-2(1H)-quinolinylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2257740
ethyl (2Z)-2-[(5Z)-5-[(4-cyanophenyl)methylidene]-3-[2-(2,3-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2468681
(E)-ethyl 2-cyano-2-((Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-2-ylidene)acetate
CID 7005958
(Z)-ethyl 2-((E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 951448
(E)-ethyl 2-cyano-2-((Z)-5-(2-ethoxy-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-2-ylidene)acetate
CID 1855356

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 1194132) is methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is UHVOPBHOCUTTBX-JPTVTEEHSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-29-19(26)12-18-21(28)25(16-10-6-3-7-11-16)22(30-18)17(13-23)20(27)24-14-15-8-4-2-5-9-15/h2-12H,14H2,1H3,(H,24,27)/b18-12+,22-17-.
What are the key properties of methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 419.46 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 1194132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).