ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C18H17BrClNO7S — CID 6529071

About ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 6529071) has the molecular formula C18H17BrClNO7S and a molecular weight of 506.76 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 6529071
• Molecular Formula: C18H17BrClNO7S
• Molecular Weight: 506.76 g/mol
• Exact Mass: 504.96
• IUPAC Name: ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)C(C)N1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O
• InChI: InChI=1S/C18H17BrClNO7S/c1-4-27-17(24)9(2)21-16(23)13(29-18(21)25)7-10-5-11(19)15(12(20)6-10)28-8-14(22)26-3/h5-7,9H,4,8H2,1-3H3/b13-7-
• InChIKey: CKMTXEBKLORNMA-QPEQYQDCSA-N
• XLogP: 3.64
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 6529071) is ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O.

What is the InChIKey of ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is CKMTXEBKLORNMA-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H17BrClNO7S/c1-4-27-17(24)9(2)21-16(23)13(29-18(21)25)7-10-5-11(19)15(12(20)6-10)28-8-14(22)26-3/h5-7,9H,4,8H2,1-3H3/b13-7-.

What are the key properties of ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 506.76 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 6529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).