3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C26H24ClN2O7S3+ — CID 59097493

About 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 59097493) has the molecular formula C26H24ClN2O7S3+ and a molecular weight of 608.14 g/mol. Its IUPAC name is 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59097493
• Molecular Formula: C26H24ClN2O7S3+
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.04
• IUPAC Name: 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCS(=O)(=O)O)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C26H23ClN2O7S3/c27-20-8-9-23-21(16-20)28(11-4-13-38(30,31)32)25(36-23)17-26-29(12-14-39(33,34)35)22-15-19(7-10-24(22)37-26)18-5-2-1-3-6-18/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33,34,35)/p+1
• InChIKey: CHICQLATQGYXBE-UHFFFAOYSA-O
• XLogP: 4.87
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 59097493) is 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCS(=O)(=O)O)Oc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is CHICQLATQGYXBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23ClN2O7S3/c27-20-8-9-23-21(16-20)28(11-4-13-38(30,31)32)25(36-23)17-26-29(12-14-39(33,34)35)22-15-19(7-10-24(22)37-26)18-5-2-1-3-6-18/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33,34,35)/p+1.

What are the key properties of 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 608.14 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59097493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).