[5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid

C24H20ClN2O4S2+ — CID 59049133

About [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid

[5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid (PubChem CID 59049133) has the molecular formula C24H20ClN2O4S2+ and a molecular weight of 500.02 g/mol. Its IUPAC name is [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid
• PubChem CID: 59049133
• Molecular Formula: C24H20ClN2O4S2+
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.05
• IUPAC Name: [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid
• SMILES: CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C24H19ClN2O4S2/c1-2-26-19-12-17(16-6-4-3-5-7-16)8-10-21(19)31-23(26)14-24-27(15-33(28,29)30)20-13-18(25)9-11-22(20)32-24/h3-14H,2,15H2,1H3/p+1
• InChIKey: SNQAMBNSLZYXPC-UHFFFAOYSA-O
• XLogP: 5.57
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid?

The IUPAC name of [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid (CID 59049133) is [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid.

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

The canonical SMILES for [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid is CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

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

The InChIKey is SNQAMBNSLZYXPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19ClN2O4S2/c1-2-26-19-12-17(16-6-4-3-5-7-16)8-10-21(19)31-23(26)14-24-27(15-33(28,29)30)20-13-18(25)9-11-22(20)32-24/h3-14H,2,15H2,1H3/p+1.

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

[5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid has a molecular weight of 500.02 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 59049133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).