3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C27H25ClN2O7S3 — CID 58696750

About 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 58696750) has the molecular formula C27H25ClN2O7S3 and a molecular weight of 621.16 g/mol. Its IUPAC name is 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• PubChem CID: 58696750
• Molecular Formula: C27H25ClN2O7S3
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.05
• IUPAC Name: 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCSOOO)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(12-4-14-38-37-36-31)27(39-25)18-26-29(13-5-15-40(32,33)34)22-16-20(8-10-24(22)35-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34)
• InChIKey: WJGVAHRSPJVUON-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

The IUPAC name of 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 58696750) is 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCSOOO)Oc2ccc(-c3ccccc3)cc21.

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

The InChIKey is WJGVAHRSPJVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(12-4-14-38-37-36-31)27(39-25)18-26-29(13-5-15-40(32,33)34)22-16-20(8-10-24(22)35-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34).

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

3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 621.16 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-chloro-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58696750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).