methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

C17H15BrN2O4S — CID 126144494

About methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 126144494) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
• PubChem CID: 126144494
• Molecular Formula: C17H15BrN2O4S
• Molecular Weight: 423.29 g/mol
• Exact Mass: 421.99
• IUPAC Name: methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
• SMILES: CCN1C(=O)S/C(=C\c2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O
• InChI: InChI=1S/C17H15BrN2O4S/c1-3-20-16(22)14(25-17(20)23)6-10-8-19(9-15(21)24-2)13-5-4-11(18)7-12(10)13/h4-8H,3,9H2,1-2H3/b14-6-
• InChIKey: YTGRIYDDFVCKRG-NSIKDUERSA-N
• XLogP: 3.63
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.29
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The IUPAC name of methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (CID 126144494) is methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

What is the SMILES notation for methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The canonical SMILES for methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is CCN1C(=O)S/C(=C\c2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O.

What is the InChIKey of methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

The InChIKey is YTGRIYDDFVCKRG-NSIKDUERSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c1-3-20-16(22)14(25-17(20)23)6-10-8-19(9-15(21)24-2)13-5-4-11(18)7-12(10)13/h4-8H,3,9H2,1-2H3/b14-6-.

What are the key properties of methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?

methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 423.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 126144494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).