2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C31H29N2O8S3- — CID 123629080

About 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 123629080) has the molecular formula C31H29N2O8S3- and a molecular weight of 653.78 g/mol. Its IUPAC name is 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 123629080
• Molecular Formula: C31H29N2O8S3-
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.11
• IUPAC Name: 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2ccccc2[n+]1CC(=O)CS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C31H30N2O8S3/c1-2-22(18-31-33(20-25(34)21-44(38,39)40)26-11-6-7-12-29(26)42-31)17-30-32(15-8-16-43(35,36)37)27-19-24(13-14-28(27)41-30)23-9-4-3-5-10-23/h3-7,9-14,17-19H,2,8,15-16,20-21H2,1H3,(H-,35,36,37,38,39,40)/p-1
• InChIKey: RMOVRHBGGOWKQS-UHFFFAOYSA-M
• XLogP: 4.44
• TPSA: 147.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 123629080) is 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(=Cc1sc2ccccc2[n+]1CC(=O)CS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is RMOVRHBGGOWKQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30N2O8S3/c1-2-22(18-31-33(20-25(34)21-44(38,39)40)26-11-6-7-12-29(26)42-31)17-30-32(15-8-16-43(35,36)37)27-19-24(13-14-28(27)41-30)23-9-4-3-5-10-23/h3-7,9-14,17-19H,2,8,15-16,20-21H2,1H3,(H-,35,36,37,38,39,40)/p-1.

What are the key properties of 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 653.78 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-3-[2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 123629080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).