3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate

C25H26Cl2N2O5S4 — CID 54299013

About 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate

3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate (PubChem CID 54299013) has the molecular formula C25H26Cl2N2O5S4 and a molecular weight of 633.67 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate
• PubChem CID: 54299013
• Molecular Formula: C25H26Cl2N2O5S4
• Molecular Weight: 633.67 g/mol
• Exact Mass: 632.01
• IUPAC Name: 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)[O-]
• InChI: InChI=1S/C25H26Cl2N2O5S4/c1-2-17(13-24-28(9-3-11-37(30)31)20-15-18(26)5-7-22(20)35-24)14-25-29(10-4-12-38(32,33)34)21-16-19(27)6-8-23(21)36-25/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34)
• InChIKey: AWNIYLLUGYZAIN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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': 'sulfinic_acid', '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-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate?

The IUPAC name of 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate (CID 54299013) is 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate.

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

The canonical SMILES for 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)[O-].

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

The InChIKey is AWNIYLLUGYZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5S4/c1-2-17(13-24-28(9-3-11-37(30)31)20-15-18(26)5-7-22(20)35-24)14-25-29(10-4-12-38(32,33)34)21-16-19(27)6-8-23(21)36-25/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34).

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

3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate has a molecular weight of 633.67 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate is sourced from PubChem (CID 54299013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).