(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C21H25IN2O6S — CID 126136070

About (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126136070) has the molecular formula C21H25IN2O6S and a molecular weight of 560.41 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136070
• Molecular Formula: C21H25IN2O6S
• Molecular Weight: 560.41 g/mol
• Exact Mass: 560.05
• IUPAC Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC
• InChI: InChI=1S/C21H25IN2O6S/c1-4-13(2)30-19-15(22)9-14(10-16(19)28-3)11-17-20(26)24(21(27)31-17)12-18(25)23-5-7-29-8-6-23/h9-11,13H,4-8,12H2,1-3H3/b17-11+/t13-/m1/s1
• InChIKey: UTELVZPFCFKXFQ-VVBXCHJUSA-N
• XLogP: 3.37
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.41
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 126136070) is (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC.

What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is UTELVZPFCFKXFQ-VVBXCHJUSA-N. The full InChI is InChI=1S/C21H25IN2O6S/c1-4-13(2)30-19-15(22)9-14(10-16(19)28-3)11-17-20(26)24(21(27)31-17)12-18(25)23-5-7-29-8-6-23/h9-11,13H,4-8,12H2,1-3H3/b17-11+/t13-/m1/s1.

What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 560.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).