3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate

C22H26Cl2N2O4S2 — CID 59109609

About 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59109609) has the molecular formula C22H26Cl2N2O4S2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 59109609
• Molecular Formula: C22H26Cl2N2O4S2
• Molecular Weight: 517.50 g/mol
• Exact Mass: 516.07
• IUPAC Name: 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CCCC[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])oc2c1CC(Cl)CC2
• InChI: InChI=1S/C22H26Cl2N2O4S2/c1-2-3-9-25-17-12-15(23)5-7-19(17)30-21(25)14-22-26(10-4-11-32(27,28)29)18-13-16(24)6-8-20(18)31-22/h6,8,13-15H,2-5,7,9-12H2,1H3
• InChIKey: VZLNMHYZEYFSFW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 77.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59109609) is 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCCC[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])oc2c1CC(Cl)CC2.

What is the InChIKey of 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is VZLNMHYZEYFSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S2/c1-2-3-9-25-17-12-15(23)5-7-19(17)30-21(25)14-22-26(10-4-11-32(27,28)29)18-13-16(24)6-8-20(18)31-22/h6,8,13-15H,2-5,7,9-12H2,1H3.

What are the key properties of 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 517.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-butyl-5-chloro-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59109609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).