3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid

C25H27Cl2N2O5S3+ — CID 91077913

About 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid

3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid (PubChem CID 91077913) has the molecular formula C25H27Cl2N2O5S3+ and a molecular weight of 602.61 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid
• PubChem CID: 91077913
• Molecular Formula: C25H27Cl2N2O5S3+
• Molecular Weight: 602.61 g/mol
• Exact Mass: 601.05
• IUPAC Name: 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCOOO)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)O
• InChI: InChI=1S/C25H26Cl2N2O5S3/c1-2-17(13-24-28(9-3-11-33-34-30)20-15-18(26)5-7-22(20)35-24)14-25-29(10-4-12-37(31)32)21-16-19(27)6-8-23(21)36-25/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32)/p+1
• InChIKey: GFSZPJIJJROEGM-UHFFFAOYSA-O
• XLogP: 7.17
• TPSA: 83.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid?

The IUPAC name of 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid (CID 91077913) is 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid.

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

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

What is the InChIKey of 3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid?

The InChIKey is GFSZPJIJJROEGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26Cl2N2O5S3/c1-2-17(13-24-28(9-3-11-33-34-30)20-15-18(26)5-7-22(20)35-24)14-25-29(10-4-12-37(31)32)21-16-19(27)6-8-23(21)36-25/h5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32)/p+1.

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

3-[5-chloro-2-[2-[[5-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid has a molecular weight of 602.61 g/mol, XLogP of 7.17, 12 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-chloro-3-[3-(trioxidanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinic acid is sourced from PubChem (CID 91077913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).