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

C31H31N3O2S — CID 18875447

IUPAC(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)NC(C)c3ccccc3)N(c3ccc(C)c(C)c3)C2=O)cc1C
InChIInChI=1S/C31H31N3O2S/c1-19-11-13-24(15-21(19)3)17-28-30(36)34(26-14-12-20(2)22(4)16-26)31(37-28)27(18-32)29(35)33-23(5)25-9-7-6-8-10-25/h6-16,23,28H,17H2,1-5H3,(H,33,35)/b31-27-
InChIKeyBVQQROBKBQOKNW-QVTSOHHYSA-N
MW509.68 g/mol
LogP6.22
Rot. Bonds6

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

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide (PubChem CID 18875447) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
PubChem CID18875447
Molecular FormulaC31H31N3O2S
Molecular Weight509.68 g/mol
Exact Mass509.21
IUPAC Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)NC(C)c3ccccc3)N(c3ccc(C)c(C)c3)C2=O)cc1C
InChIInChI=1S/C31H31N3O2S/c1-19-11-13-24(15-21(19)3)17-28-30(36)34(26-14-12-20(2)22(4)16-26)31(37-28)27(18-32)29(35)33-23(5)25-9-7-6-8-10-25/h6-16,23,28H,17H2,1-5H3,(H,33,35)/b31-27-
InChIKeyBVQQROBKBQOKNW-QVTSOHHYSA-N
XLogP6.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 56.22
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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Related Compounds

(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
(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875103
(2Z)-2-cyano-2-[5-ethyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875365
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874984
(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 18874986
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
CID 18875666
(2Z)-2-cyano-2-[5-[(3,4-dimethylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875264
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875557
(2Z)-N-benzyl-2-[5-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 18875100
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875784
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874975
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875323

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide (CID 18875447) is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide is Cc1ccc(CC2S/C(=C(/C#N)C(=O)NC(C)c3ccccc3)N(c3ccc(C)c(C)c3)C2=O)cc1C.
What is the InChIKey of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
The InChIKey is BVQQROBKBQOKNW-QVTSOHHYSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-19-11-13-24(15-21(19)3)17-28-30(36)34(26-14-12-20(2)22(4)16-26)31(37-28)27(18-32)29(35)33-23(5)25-9-7-6-8-10-25/h6-16,23,28H,17H2,1-5H3,(H,33,35)/b31-27-.
What are the key properties of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide?
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide has a molecular weight of 509.68 g/mol, XLogP of 6.22, 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-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 18875447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).