methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C32H26Cl2N4O6S2 — CID 99709672

IUPACmethyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C32H26Cl2N4O6S2/c1-44-32(41)21-10-8-20(9-11-21)16-28-30(40)38(23-12-13-26(33)27(34)18-23)31(45-28)25(19-35)29(39)36-22-6-5-7-24(17-22)46(42,43)37-14-3-2-4-15-37/h5-13,16-18H,2-4,14-15H2,1H3,(H,36,39)/b28-16+,31-25+
InChIKeyRBRIDOJRRFETPT-PSLKWVRNSA-N
MW697.62 g/mol
LogP4.31
Rot. Bonds7

About methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 99709672) has the molecular formula C32H26Cl2N4O6S2 and a molecular weight of 697.62 g/mol. Its IUPAC name is methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID99709672
Molecular FormulaC32H26Cl2N4O6S2
Molecular Weight697.62 g/mol
Exact Mass696.07
IUPAC Namemethyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C32H26Cl2N4O6S2/c1-44-32(41)21-10-8-20(9-11-21)16-28-30(40)38(23-12-13-26(33)27(34)18-23)31(45-28)25(19-35)29(39)36-22-6-5-7-24(17-22)46(42,43)37-14-3-2-4-15-37/h5-13,16-18H,2-4,14-15H2,1H3,(H,36,39)/b28-16+,31-25+
InChIKeyRBRIDOJRRFETPT-PSLKWVRNSA-N
XLogP4.31
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

(2E)-2-cyano-2-[(5Z)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 75409737
methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4676891
methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2341095
methyl 4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2372099
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 56969930
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460407
2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3367805
(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6050394
methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2472888
methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 1194124
2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
CID 3816595
N-(2-chlorophenyl)-2-cyano-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4209516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 99709672) is methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is RBRIDOJRRFETPT-PSLKWVRNSA-N. The full InChI is InChI=1S/C32H26Cl2N4O6S2/c1-44-32(41)21-10-8-20(9-11-21)16-28-30(40)38(23-12-13-26(33)27(34)18-23)31(45-28)25(19-35)29(39)36-22-6-5-7-24(17-22)46(42,43)37-14-3-2-4-15-37/h5-13,16-18H,2-4,14-15H2,1H3,(H,36,39)/b28-16+,31-25+.
What are the key properties of methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 697.62 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(2E)-2-[1-cyano-2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethylidene]-3-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 99709672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).