2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C20H22INO6S — CID 126149843

About 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126149843) has the molecular formula C20H22INO6S and a molecular weight of 531.37 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 126149843
• Molecular Formula: C20H22INO6S
• Molecular Weight: 531.37 g/mol
• Exact Mass: 531.02
• IUPAC Name: 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C20H22INO6S/c1-27-15-8-13(7-14(21)18(15)28-11-17(23)24)9-16-19(25)22(20(26)29-16)10-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,23,24)/b16-9+
• InChIKey: MRVCVAQPMXTPOO-CXUHLZMHSA-N
• XLogP: 4.38
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.37
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126149843) is 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The InChIKey is MRVCVAQPMXTPOO-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H22INO6S/c1-27-15-8-13(7-14(21)18(15)28-11-17(23)24)9-16-19(25)22(20(26)29-16)10-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,23,24)/b16-9+.

What are the key properties of 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 531.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126149843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).