ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate

C21H26N2O4S — CID 2530554

About ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2530554) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 2530554
• Molecular Formula: C21H26N2O4S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.16
• IUPAC Name: ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=c1\s/c(=C\c2ccc(C(C)C)cc2)c(=O)n1CC(=O)N(C)C
• InChI: InChI=1S/C21H26N2O4S/c1-6-27-20(25)12-19-23(13-18(24)22(4)5)21(26)17(28-19)11-15-7-9-16(10-8-15)14(2)3/h7-12,14H,6,13H2,1-5H3/b17-11-,19-12-
• InChIKey: DKZAWXKMPWNQFQ-KODDWTJMSA-N
• XLogP: 1.29
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 2530554) is ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C\c2ccc(C(C)C)cc2)c(=O)n1CC(=O)N(C)C.

What is the InChIKey of ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is DKZAWXKMPWNQFQ-KODDWTJMSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-6-27-20(25)12-19-23(13-18(24)22(4)5)21(26)17(28-19)11-15-7-9-16(10-8-15)14(2)3/h7-12,14H,6,13H2,1-5H3/b17-11-,19-12-.

What are the key properties of ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 402.52 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2530554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).