(5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide

C34H30IN3O2S — CID 170846675

About (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide

(5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide (PubChem CID 170846675) has the molecular formula C34H30IN3O2S and a molecular weight of 671.60 g/mol. Its IUPAC name is (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide.

Molecular Properties

• Compound Name: (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide
• PubChem CID: 170846675
• Molecular Formula: C34H30IN3O2S
• Molecular Weight: 671.60 g/mol
• Exact Mass: 671.11
• IUPAC Name: (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide
• SMILES: C=CCn1c(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)s/c(=C/C=C2\C=CN(C)c3ccccc32)c1=O.[I-]
• InChI: InChI=1S/C34H30N3O2S.HI/c1-4-20-37-33(40-31(34(37)38)18-16-25-19-21-35(3)28-14-10-9-13-27(25)28)23-32-36(5-2)29-22-26(15-17-30(29)39-32)24-11-7-6-8-12-24;/h4,6-19,21-23H,1,5,20H2,2-3H3;1H/q+1;/p-1/b25-16+,31-18+
• InChIKey: IMMUPIPHJAXEOB-JDSKIYENSA-M
• XLogP: 2.48
• TPSA: 42.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide?

The IUPAC name of (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide (CID 170846675) is (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide.

What is the SMILES notation for (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide?

The canonical SMILES for (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide is C=CCn1c(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)s/c(=C/C=C2\C=CN(C)c3ccccc32)c1=O.[I-].

What is the InChIKey of (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide?

The InChIKey is IMMUPIPHJAXEOB-JDSKIYENSA-M. The full InChI is InChI=1S/C34H30N3O2S.HI/c1-4-20-37-33(40-31(34(37)38)18-16-25-19-21-35(3)28-14-10-9-13-27(25)28)23-32-36(5-2)29-22-26(15-17-30(29)39-32)24-11-7-6-8-12-24;/h4,6-19,21-23H,1,5,20H2,2-3H3;1H/q+1;/p-1/b25-16+,31-18+;.

What are the key properties of (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide?

(5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide has a molecular weight of 671.60 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 170846675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).