3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C22H24N2O4S4 — CID 59033164

About 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 59033164) has the molecular formula C22H24N2O4S4 and a molecular weight of 508.71 g/mol. Its IUPAC name is 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 59033164
• Molecular Formula: C22H24N2O4S4
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.06
• IUPAC Name: 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCN1/C(=C/c2sc3ccc(OC)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(SC)cc21
• InChI: InChI=1S/C22H24N2O4S4/c1-4-23-18-13-16(29-3)7-9-20(18)30-21(23)14-22-24(10-5-11-32(25,26)27)17-12-15(28-2)6-8-19(17)31-22/h6-9,12-14H,4-5,10-11H2,1-3H3
• InChIKey: RGFNOEAGZFXHCD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 73.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 59033164) is 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCN1/C(=C/c2sc3ccc(OC)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(SC)cc21.

What is the InChIKey of 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is RGFNOEAGZFXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S4/c1-4-23-18-13-16(29-3)7-9-20(18)30-21(23)14-22-24(10-5-11-32(25,26)27)17-12-15(28-2)6-8-19(17)31-22/h6-9,12-14H,4-5,10-11H2,1-3H3.

What are the key properties of 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 508.71 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59033164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).