[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid

C27H22ClN2O8S3+ — CID 72612159

About [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid

[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid (PubChem CID 72612159) has the molecular formula C27H22ClN2O8S3+ and a molecular weight of 634.13 g/mol. Its IUPAC name is [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid
• PubChem CID: 72612159
• Molecular Formula: C27H22ClN2O8S3+
• Molecular Weight: 634.13 g/mol
• Exact Mass: 633.02
• IUPAC Name: [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)O)C=C1Oc2cc3c(cc2N1CS(=O)(=O)O)oc1ccccc13
• InChI: InChI=1S/C27H21ClN2O8S3/c1-2-16(10-27-30(15-41(34,35)36)21-11-17(28)7-8-25(21)39-27)9-26-29(14-40(31,32)33)20-13-23-19(12-24(20)38-26)18-5-3-4-6-22(18)37-23/h3-13H,2,14-15H2,1H3,(H-,31,32,33,34,35,36)/p+1
• InChIKey: GCGCKWMEPUVUCN-UHFFFAOYSA-O
• XLogP: 5.97
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.13
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid?

The IUPAC name of [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid (CID 72612159) is [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid.

What is the SMILES notation for [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid?

The canonical SMILES for [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)O)C=C1Oc2cc3c(cc2N1CS(=O)(=O)O)oc1ccccc13.

What is the InChIKey of [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid?

The InChIKey is GCGCKWMEPUVUCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21ClN2O8S3/c1-2-16(10-27-30(15-41(34,35)36)21-11-17(28)7-8-25(21)39-27)9-26-29(14-40(31,32)33)20-13-23-19(12-24(20)38-26)18-5-3-4-6-22(18)37-23/h3-13H,2,14-15H2,1H3,(H-,31,32,33,34,35,36)/p+1.

What are the key properties of [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid?

[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid has a molecular weight of 634.13 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid is sourced from PubChem (CID 72612159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).