4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

C39H38N3O4S3+ — CID 165366187

About 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 165366187) has the molecular formula C39H38N3O4S3+ and a molecular weight of 708.95 g/mol. Its IUPAC name is 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 165366187
• Molecular Formula: C39H38N3O4S3+
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.20
• IUPAC Name: 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: C=CCn1c(=O)c(=CC=C2C=CN(CC)c3ccccc32)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CCCCS(=O)(=O)O
• InChI: InChI=1S/C39H37N3O4S3/c1-3-24-42-36(47-34(39(42)43)22-21-29-23-26-40(4-2)33-20-12-11-19-32(29)33)28-35-41(25-13-14-27-49(44,45)46)37(30-15-7-5-8-16-30)38(48-35)31-17-9-6-10-18-31/h3,5-12,15-23,26,28H,1,4,13-14,24-25,27H2,2H3/p+1
• InChIKey: NGFPKWMJFUXGDD-UHFFFAOYSA-O
• XLogP: 6.49
• TPSA: 83.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 165366187) is 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is C=CCn1c(=O)c(=CC=C2C=CN(CC)c3ccccc32)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CCCCS(=O)(=O)O.

What is the InChIKey of 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is NGFPKWMJFUXGDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H37N3O4S3/c1-3-24-42-36(47-34(39(42)43)22-21-29-23-26-40(4-2)33-20-12-11-19-32(29)33)28-35-41(25-13-14-27-49(44,45)46)37(30-15-7-5-8-16-30)38(48-35)31-17-9-6-10-18-31/h3,5-12,15-23,26,28H,1,4,13-14,24-25,27H2,2H3/p+1.

What are the key properties of 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 708.95 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]methyl]-4,5-diphenyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 165366187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).