[(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid

C18H16ClN2O7S3+ — CID 59971074

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

[(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid (PubChem CID 59971074) has the molecular formula C18H16ClN2O7S3+ and a molecular weight of 503.99 g/mol. Its IUPAC name is [(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid
• PubChem CID: 59971074
• Molecular Formula: C18H16ClN2O7S3+
• Molecular Weight: 503.99 g/mol
• Exact Mass: 502.98
• IUPAC Name: [(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid
• SMILES: Cc1ccc2c(c1)N(CS(=O)(=O)O)/C(=C/c1sc3ccc(Cl)cc3[n+]1CS(=O)(=O)O)O2
• InChI: InChI=1S/C18H15ClN2O7S3/c1-11-2-4-15-13(6-11)20(9-30(22,23)24)17(28-15)8-18-21(10-31(25,26)27)14-7-12(19)3-5-16(14)29-18/h2-8H,9-10H2,1H3,(H-,22,23,24,25,26,27)/p+1
• InChIKey: ZYSHKYFOVBDCDO-UHFFFAOYSA-O
• XLogP: 3.04
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid (CID 59971074) is [(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid.

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

The canonical SMILES for [(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid is Cc1ccc2c(c1)N(CS(=O)(=O)O)/C(=C/c1sc3ccc(Cl)cc3[n+]1CS(=O)(=O)O)O2.

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

The InChIKey is ZYSHKYFOVBDCDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClN2O7S3/c1-11-2-4-15-13(6-11)20(9-30(22,23)24)17(28-15)8-18-21(10-31(25,26)27)14-7-12(19)3-5-16(14)29-18/h2-8H,9-10H2,1H3,(H-,22,23,24,25,26,27)/p+1.

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

[(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid has a molecular weight of 503.99 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid is sourced from PubChem (CID 59971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).