3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite

C26H22ClN2O7S3- — CID 59731264

About 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite

3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite (PubChem CID 59731264) has the molecular formula C26H22ClN2O7S3- and a molecular weight of 606.12 g/mol. Its IUPAC name is 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite
• PubChem CID: 59731264
• Molecular Formula: C26H22ClN2O7S3-
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.03
• IUPAC Name: 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite
• SMILES: O=S([O-])OCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCOS(=O)[O-])sc2ccc(Cl)cc21
• InChI: InChI=1S/C26H23ClN2O7S3/c27-20-8-10-24-22(16-20)29(11-4-13-34-38(30)31)26(37-24)17-25-28(12-14-35-39(32)33)21-15-19(7-9-23(21)36-25)18-5-2-1-3-6-18/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33)/p-1
• InChIKey: KIMVELZKWOOIIS-UHFFFAOYSA-M
• XLogP: 4.72
• TPSA: 115.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	4.72
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite?

The IUPAC name of 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite (CID 59731264) is 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite.

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

The canonical SMILES for 3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite is O=S([O-])OCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCOS(=O)[O-])sc2ccc(Cl)cc21.

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

The InChIKey is KIMVELZKWOOIIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23ClN2O7S3/c27-20-8-10-24-22(16-20)29(11-4-13-34-38(30)31)26(37-24)17-25-28(12-14-35-39(32)33)21-15-19(7-9-23(21)36-25)18-5-2-1-3-6-18/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33)/p-1.

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

3-[5-chloro-2-[[5-phenyl-3-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite has a molecular weight of 606.12 g/mol, XLogP of 4.72, 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-(2-sulfinatooxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propyl sulfite is sourced from PubChem (CID 59731264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).