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

C34H30N3O2S+ — CID 177473095

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

(2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 177473095) has the molecular formula C34H30N3O2S+ and a molecular weight of 544.70 g/mol. Its IUPAC name is (2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 177473095
• Molecular Formula: C34H30N3O2S+
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.21
• IUPAC Name: (2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCn1c(=O)/c(=C/C=C2/C=CN(C)c3ccccc32)s/c1=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CC
• InChI: InChI=1S/C34H30N3O2S/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/q+1/b25-16-,31-18-
• InChIKey: IFMFQZSMPTUTBW-SAFOKSQISA-N
• XLogP: 5.47
• TPSA: 42.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 177473095) is (2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=O)/c(=C/C=C2/C=CN(C)c3ccccc32)s/c1=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CC.

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

The InChIKey is IFMFQZSMPTUTBW-SAFOKSQISA-N. The full InChI is InChI=1S/C34H30N3O2S/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/q+1/b25-16-,31-18-.

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

(2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 544.70 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 177473095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).