sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C27H26ClN2NaO7S3 — CID 59898191

About sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 59898191) has the molecular formula C27H26ClN2NaO7S3 and a molecular weight of 645.16 g/mol. Its IUPAC name is sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 59898191
• Molecular Formula: C27H26ClN2NaO7S3
• Molecular Weight: 645.16 g/mol
• Exact Mass: 644.05
• IUPAC Name: sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1C(=CC2Oc3ccc(-c4ccccc4)cc3[NH+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.[Na+]
• InChI: InChI=1S/C27H27ClN2O7S3.Na/c28-21-9-11-25-23(17-21)30(13-5-15-40(34,35)36)27(38-25)18-26-29(12-4-14-39(31,32)33)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19;/h1-3,6-11,16-18,26H,4-5,12-15H2,(H,31,32,33)(H,34,35,36);/q;+1/p-1
• InChIKey: FTJRPRNUGHWFFO-UHFFFAOYSA-M
• XLogP: 0.57
• TPSA: 131.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.16
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 59898191) is sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

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

The canonical SMILES for sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1C(=CC2Oc3ccc(-c4ccccc4)cc3[NH+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.[Na+].

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

The InChIKey is FTJRPRNUGHWFFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27ClN2O7S3.Na/c28-21-9-11-25-23(17-21)30(13-5-15-40(34,35)36)27(38-25)18-26-29(12-4-14-39(31,32)33)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19;/h1-3,6-11,16-18,26H,4-5,12-15H2,(H,31,32,33)(H,34,35,36);/q;+1/p-1.

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

sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 645.16 g/mol, XLogP of 0.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59898191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).