ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

C22H24Cl2N3O3S3+ — CID 54388440

About ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 54388440) has the molecular formula C22H24Cl2N3O3S3+ and a molecular weight of 545.56 g/mol. Its IUPAC name is ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• PubChem CID: 54388440
• Molecular Formula: C22H24Cl2N3O3S3+
• Molecular Weight: 545.56 g/mol
• Exact Mass: 544.04
• IUPAC Name: ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• SMILES: CCNOS(=O)(=O)CCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2C)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C22H24Cl2N3O3S3/c1-3-25-30-33(28,29)11-5-4-10-27-18-13-16(24)7-9-20(18)32-22(27)14-21-26(2)17-12-15(23)6-8-19(17)31-21/h6-9,12-14,25H,3-5,10-11H2,1-2H3/q+1
• InChIKey: SYQSDUYCMARAIH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The IUPAC name of ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 54388440) is ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The canonical SMILES for ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is CCNOS(=O)(=O)CCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2C)Sc2ccc(Cl)cc21.

What is the InChIKey of ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The InChIKey is SYQSDUYCMARAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N3O3S3/c1-3-25-30-33(28,29)11-5-4-10-27-18-13-16(24)7-9-20(18)32-22(27)14-21-26(2)17-12-15(23)6-8-19(17)31-21/h6-9,12-14,25H,3-5,10-11H2,1-2H3/q+1.

What are the key properties of ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 545.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 54388440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).