3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C20H20ClN2O3S3+ — CID 22331881

About 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 22331881) has the molecular formula C20H20ClN2O3S3+ and a molecular weight of 468.05 g/mol. Its IUPAC name is 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 22331881
• Molecular Formula: C20H20ClN2O3S3+
• Molecular Weight: 468.05 g/mol
• Exact Mass: 467.03
• IUPAC Name: 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C/c2sc3cc(Cl)ccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21
• InChI: InChI=1S/C20H19ClN2O3S3/c1-2-22-15-6-3-4-7-17(15)27-19(22)13-20-23(10-5-11-29(24,25)26)16-9-8-14(21)12-18(16)28-20/h3-4,6-9,12-13H,2,5,10-11H2,1H3/p+1
• InChIKey: ZMDPASVQZGTMIS-UHFFFAOYSA-O
• XLogP: 5.05
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.05
LogP ≤ 5	5.05
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 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 22331881) is 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CCN1/C(=C/c2sc3cc(Cl)ccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21.

What is the InChIKey of 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is ZMDPASVQZGTMIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2O3S3/c1-2-22-15-6-3-4-7-17(15)27-19(22)13-20-23(10-5-11-29(24,25)26)16-9-8-14(21)12-18(16)28-20/h3-4,6-9,12-13H,2,5,10-11H2,1H3/p+1.

What are the key properties of 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 468.05 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 22331881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).