4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide

C21H23ClN2O4S3 — CID 173438767

About 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide

4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide (PubChem CID 173438767) has the molecular formula C21H23ClN2O4S3 and a molecular weight of 499.08 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide
• PubChem CID: 173438767
• Molecular Formula: C21H23ClN2O4S3
• Molecular Weight: 499.08 g/mol
• Exact Mass: 498.05
• IUPAC Name: 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide
• SMILES: CC[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCC(C)S(=O)(=O)O)sc2ccccc21.[OH-]
• InChI: InChI=1S/C21H21ClN2O3S3.H2O/c1-3-23-16-6-4-5-7-18(16)28-20(23)13-21-24(11-10-14(2)30(25,26)27)17-12-15(22)8-9-19(17)29-21;/h4-9,12-14H,3,10-11H2,1-2H3;1H2
• InChIKey: XGWBFKODPRXXFA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 91.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.08
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide?

The IUPAC name of 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide (CID 173438767) is 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide.

What is the SMILES notation for 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide?

The canonical SMILES for 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide is CC[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCC(C)S(=O)(=O)O)sc2ccccc21.[OH-].

What is the InChIKey of 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide?

The InChIKey is XGWBFKODPRXXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S3.H2O/c1-3-23-16-6-4-5-7-18(16)28-20(23)13-21-24(11-10-14(2)30(25,26)27)17-12-15(22)8-9-19(17)29-21;/h4-9,12-14H,3,10-11H2,1-2H3;1H2.

What are the key properties of 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide?

4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide has a molecular weight of 499.08 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid hydroxide is sourced from PubChem (CID 173438767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).