ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C21H25BrN2O5S — CID 29423728

About ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 29423728) has the molecular formula C21H25BrN2O5S and a molecular weight of 497.41 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 29423728
• Molecular Formula: C21H25BrN2O5S
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.07
• IUPAC Name: ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=c1\s/c(=C\c2ccc(OC)c(Br)c2)c(=O)n1CC(=O)N(CC)CC
• InChI: InChI=1S/C21H25BrN2O5S/c1-5-23(6-2)18(25)13-24-19(12-20(26)29-7-3)30-17(21(24)27)11-14-8-9-16(28-4)15(22)10-14/h8-12H,5-7,13H2,1-4H3/b17-11-,19-12-
• InChIKey: FPHIPKBRADSBFA-KODDWTJMSA-N
• XLogP: 1.72
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 29423728) is ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C\c2ccc(OC)c(Br)c2)c(=O)n1CC(=O)N(CC)CC.

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

The InChIKey is FPHIPKBRADSBFA-KODDWTJMSA-N. The full InChI is InChI=1S/C21H25BrN2O5S/c1-5-23(6-2)18(25)13-24-19(12-20(26)29-7-3)30-17(21(24)27)11-14-8-9-16(28-4)15(22)10-14/h8-12H,5-7,13H2,1-4H3/b17-11-,19-12-.

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

ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 497.41 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(diethylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 29423728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).