(2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide

C29H25Cl2N3O2S — CID 18875451

IUPAC(2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(N2C(=O)C(Cc3cc(Cl)cc(Cl)c3)S/C2=C(/C#N)C(=O)NC(C)c2ccccc2)cc1C
InChIInChI=1S/C29H25Cl2N3O2S/c1-17-9-10-24(11-18(17)2)34-28(36)26(14-20-12-22(30)15-23(31)13-20)37-29(34)25(16-32)27(35)33-19(3)21-7-5-4-6-8-21/h4-13,15,19,26H,14H2,1-3H3,(H,33,35)/b29-25-
InChIKeyDPORNIZGLHNIBH-GNVQSUKOSA-N
MW550.51 g/mol
LogP6.91
Rot. Bonds6

About (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide

(2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide (PubChem CID 18875451) has the molecular formula C29H25Cl2N3O2S and a molecular weight of 550.51 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
PubChem CID18875451
Molecular FormulaC29H25Cl2N3O2S
Molecular Weight550.51 g/mol
Exact Mass549.10
IUPAC Name(2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(N2C(=O)C(Cc3cc(Cl)cc(Cl)c3)S/C2=C(/C#N)C(=O)NC(C)c2ccccc2)cc1C
InChIInChI=1S/C29H25Cl2N3O2S/c1-17-9-10-24(11-18(17)2)34-28(36)26(14-20-12-22(30)15-23(31)13-20)37-29(34)25(16-32)27(35)33-19(3)21-7-5-4-6-8-21/h4-13,15,19,26H,14H2,1-3H3,(H,33,35)/b29-25-
InChIKeyDPORNIZGLHNIBH-GNVQSUKOSA-N
XLogP6.91
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide (CID 18875451) is (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide is Cc1ccc(N2C(=O)C(Cc3cc(Cl)cc(Cl)c3)S/C2=C(/C#N)C(=O)NC(C)c2ccccc2)cc1C.
What is the InChIKey of (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
The InChIKey is DPORNIZGLHNIBH-GNVQSUKOSA-N. The full InChI is InChI=1S/C29H25Cl2N3O2S/c1-17-9-10-24(11-18(17)2)34-28(36)26(14-20-12-22(30)15-23(31)13-20)37-29(34)25(16-32)27(35)33-19(3)21-7-5-4-6-8-21/h4-13,15,19,26H,14H2,1-3H3,(H,33,35)/b29-25-.
What are the key properties of (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
(2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide has a molecular weight of 550.51 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[5-[(3,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 18875451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).