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

C24H20ClN2O4S2+ — CID 59974350

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

2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid (PubChem CID 59974350) has the molecular formula C24H20ClN2O4S2+ and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
• PubChem CID: 59974350
• Molecular Formula: C24H20ClN2O4S2+
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.05
• IUPAC Name: 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
• SMILES: CN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C24H19ClN2O4S2/c1-26-19-13-17(16-5-3-2-4-6-16)7-9-21(19)31-23(26)15-24-27(11-12-33(28,29)30)20-14-18(25)8-10-22(20)32-24/h2-10,13-15H,11-12H2,1H3/p+1
• InChIKey: PRIPTBIZNBKDOF-UHFFFAOYSA-O
• XLogP: 5.22
• 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	5.22
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 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid?

The IUPAC name of 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid (CID 59974350) is 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid.

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

The canonical SMILES for 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid is CN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

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

The InChIKey is PRIPTBIZNBKDOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19ClN2O4S2/c1-26-19-13-17(16-5-3-2-4-6-16)7-9-21(19)31-23(26)15-24-27(11-12-33(28,29)30)20-14-18(25)8-10-22(20)32-24/h2-10,13-15H,11-12H2,1H3/p+1.

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

2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid has a molecular weight of 500.02 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid is sourced from PubChem (CID 59974350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).