2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C23H15I2NO5S — CID 21376803

About 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 21376803) has the molecular formula C23H15I2NO5S and a molecular weight of 671.25 g/mol. Its IUPAC name is 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 21376803
• Molecular Formula: C23H15I2NO5S
• Molecular Weight: 671.25 g/mol
• Exact Mass: 670.88
• IUPAC Name: 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1I
• InChI: InChI=1S/C23H15I2NO5S/c24-17-8-13(9-18(25)21(17)31-12-20(27)28)10-19-22(29)26(23(30)32-19)11-15-6-3-5-14-4-1-2-7-16(14)15/h1-10H,11-12H2,(H,27,28)/b19-10+
• InChIKey: HCRUPVPRKKDXJH-VXLYETTFSA-N
• XLogP: 5.75
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.25
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 21376803) is 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(I)cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1I.

What is the InChIKey of 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is HCRUPVPRKKDXJH-VXLYETTFSA-N. The full InChI is InChI=1S/C23H15I2NO5S/c24-17-8-13(9-18(25)21(17)31-12-20(27)28)10-19-22(29)26(23(30)32-19)11-15-6-3-5-14-4-1-2-7-16(14)15/h1-10H,11-12H2,(H,27,28)/b19-10+.

What are the key properties of 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 671.25 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-diiodo-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21376803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).