3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C25H26Cl3N2O7S3+ — CID 54508861

About 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 54508861) has the molecular formula C25H26Cl3N2O7S3+ and a molecular weight of 669.05 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 54508861
• Molecular Formula: C25H26Cl3N2O7S3+
• Molecular Weight: 669.05 g/mol
• Exact Mass: 667.00
• IUPAC Name: 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2cc(Cl)c(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C25H25Cl3N2O7S3/c1-2-16(11-24-29(7-3-9-39(31,32)33)20-13-17(26)5-6-22(20)37-24)12-25-30(8-4-10-40(34,35)36)21-14-18(27)19(28)15-23(21)38-25/h5-6,11-15H,2-4,7-10H2,1H3,(H-,31,32,33,34,35,36)/p+1
• InChIKey: WXHOHSVYZPQMDE-UHFFFAOYSA-O
• XLogP: 6.24
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.05
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 54508861) is 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCC(=Cc1sc2cc(Cl)c(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is WXHOHSVYZPQMDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25Cl3N2O7S3/c1-2-16(11-24-29(7-3-9-39(31,32)33)20-13-17(26)5-6-22(20)37-24)12-25-30(8-4-10-40(34,35)36)21-14-18(27)19(28)15-23(21)38-25/h5-6,11-15H,2-4,7-10H2,1H3,(H-,31,32,33,34,35,36)/p+1.

What are the key properties of 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 669.05 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[[5,6-dichloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54508861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).