3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C27H24ClN2O7S3- — CID 58587405

About 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 58587405) has the molecular formula C27H24ClN2O7S3- and a molecular weight of 620.15 g/mol. Its IUPAC name is 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 58587405
• Molecular Formula: C27H24ClN2O7S3-
• Molecular Weight: 620.15 g/mol
• Exact Mass: 619.04
• IUPAC Name: 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: O=S([O-])OCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(13-5-15-40(33,34)35)27(38-25)18-26-29(12-4-14-36-39(31)32)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34,35)/p-1
• InChIKey: AVHXDBDCQOYHNQ-UHFFFAOYSA-M
• XLogP: 4.84
• TPSA: 122.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.15
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 58587405) is 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is O=S([O-])OCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.

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

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

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

3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 620.15 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[5-phenyl-3-(3-sulfinatooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58587405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).