2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid

C17H14N2O6S — CID 4518452

About 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid

2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 4518452) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
• PubChem CID: 4518452
• Molecular Formula: C17H14N2O6S
• Molecular Weight: 374.37 g/mol
• Exact Mass: 374.06
• IUPAC Name: 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
• SMILES: COC(=O)CN1C(=O)SC(=Cc2cn(CC(=O)O)c3ccccc23)C1=O
• InChI: InChI=1S/C17H14N2O6S/c1-25-15(22)9-19-16(23)13(26-17(19)24)6-10-7-18(8-14(20)21)12-5-3-2-4-11(10)12/h2-7H,8-9H2,1H3,(H,20,21)
• InChIKey: FUGIJHMCGBQTNH-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 105.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.37
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (CID 4518452) is 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is COC(=O)CN1C(=O)SC(=Cc2cn(CC(=O)O)c3ccccc23)C1=O.

What is the InChIKey of 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?

The InChIKey is FUGIJHMCGBQTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-25-15(22)9-19-16(23)13(26-17(19)24)6-10-7-18(8-14(20)21)12-5-3-2-4-11(10)12/h2-7H,8-9H2,1H3,(H,20,21).

What are the key properties of 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?

2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 374.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 4518452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).