ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C26H27FN2O4S — CID 2472539

About ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2472539) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 2472539
• Molecular Formula: C26H27FN2O4S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.17
• IUPAC Name: ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=c1/s/c(=C\c2ccc(C(C)(C)C)cc2)c(=O)n1CC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C26H27FN2O4S/c1-5-33-24(31)15-23-29(16-22(30)28-20-8-6-7-19(27)14-20)25(32)21(34-23)13-17-9-11-18(12-10-17)26(2,3)4/h6-15H,5,16H2,1-4H3,(H,28,30)/b21-13-,23-15+
• InChIKey: HITCIUBOUYXNKP-DPCPETBTSA-N
• XLogP: 3.16
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2472539) is ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1/s/c(=C\c2ccc(C(C)(C)C)cc2)c(=O)n1CC(=O)Nc1cccc(F)c1.

What is the InChIKey of ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is HITCIUBOUYXNKP-DPCPETBTSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-5-33-24(31)15-23-29(16-22(30)28-20-8-6-7-19(27)14-20)25(32)21(34-23)13-17-9-11-18(12-10-17)26(2,3)4/h6-15H,5,16H2,1-4H3,(H,28,30)/b21-13-,23-15+.

What are the key properties of ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 482.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2472539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).