(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

C31H27N5O6S2 — CID 75409737

IUPAC(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
SMILESCc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C31H27N5O6S2/c1-21-8-12-24(13-9-21)35-30(38)28(18-22-10-14-25(15-11-22)36(39)40)43-31(35)27(20-32)29(37)33-23-6-5-7-26(19-23)44(41,42)34-16-3-2-4-17-34/h5-15,18-19H,2-4,16-17H2,1H3,(H,33,37)/b28-18-,31-27+
InChIKeyHWTAIDRVADQURK-VNLDAXEMSA-N
MW629.72 g/mol
LogP3.43
Rot. Bonds7

About (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

(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 (PubChem CID 75409737) has the molecular formula C31H27N5O6S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID75409737
Molecular FormulaC31H27N5O6S2
Molecular Weight629.72 g/mol
Exact Mass629.14
IUPAC Name(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
SMILESCc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C31H27N5O6S2/c1-21-8-12-24(13-9-21)35-30(38)28(18-22-10-14-25(15-11-22)36(39)40)43-31(35)27(20-32)29(37)33-23-6-5-7-26(19-23)44(41,42)34-16-3-2-4-17-34/h5-15,18-19H,2-4,16-17H2,1H3,(H,33,37)/b28-18-,31-27+
InChIKeyHWTAIDRVADQURK-VNLDAXEMSA-N
XLogP3.43
TPSA155.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1423936
(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6050394
N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 3831179
(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56969722
(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6345999
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
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
ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4304311
5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55575767
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (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?
The InChIKey is HWTAIDRVADQURK-VNLDAXEMSA-N. The full InChI is InChI=1S/C31H27N5O6S2/c1-21-8-12-24(13-9-21)35-30(38)28(18-22-10-14-25(15-11-22)36(39)40)43-31(35)27(20-32)29(37)33-23-6-5-7-26(19-23)44(41,42)34-16-3-2-4-17-34/h5-15,18-19H,2-4,16-17H2,1H3,(H,33,37)/b28-18-,31-27+.
What are the key properties of (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?
(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 has a molecular weight of 629.72 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 75409737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).