(2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C30H29N3O4S — CID 41066913

About (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 41066913) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 41066913
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: COc1ccc(CCNC(=O)/C(C#N)=C2/S[C@H](Cc3ccccc3C)C(=O)N2c2ccccc2)cc1OC
• InChI: InChI=1S/C30H29N3O4S/c1-20-9-7-8-10-22(20)18-27-29(35)33(23-11-5-4-6-12-23)30(38-27)24(19-31)28(34)32-16-15-21-13-14-25(36-2)26(17-21)37-3/h4-14,17,27H,15-16,18H2,1-3H3,(H,32,34)/b30-24+/t27-/m1/s1
• InChIKey: BFQILPCGOSDNKZ-OCLLKXGGSA-N
• XLogP: 4.80
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 41066913) is (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is COc1ccc(CCNC(=O)/C(C#N)=C2/S[C@H](Cc3ccccc3C)C(=O)N2c2ccccc2)cc1OC.

What is the InChIKey of (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is BFQILPCGOSDNKZ-OCLLKXGGSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-20-9-7-8-10-22(20)18-27-29(35)33(23-11-5-4-6-12-23)30(38-27)24(19-31)28(34)32-16-15-21-13-14-25(36-2)26(17-21)37-3/h4-14,17,27H,15-16,18H2,1-3H3,(H,32,34)/b30-24+/t27-/m1/s1.

What are the key properties of (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

(2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 527.65 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 41066913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).