4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid

C23H25Cl2N2O6S4+ — CID 59035374

About 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid

4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid (PubChem CID 59035374) has the molecular formula C23H25Cl2N2O6S4+ and a molecular weight of 624.64 g/mol. Its IUPAC name is 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
• PubChem CID: 59035374
• Molecular Formula: C23H25Cl2N2O6S4+
• Molecular Weight: 624.64 g/mol
• Exact Mass: 623.00
• IUPAC Name: 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
• SMILES: CC=S(=O)(O)OCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C23H24Cl2N2O6S4/c1-3-36(28,29)33-11-10-27-19-13-17(25)5-7-21(19)35-23(27)14-22-26(9-8-15(2)37(30,31)32)18-12-16(24)4-6-20(18)34-22/h3-7,12-15H,8-11H2,1-2H3,(H-,28,29,30,31,32)/p+1
• InChIKey: IQJRWPZTSFLOQB-UHFFFAOYSA-O
• XLogP: 5.58
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?

The IUPAC name of 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid (CID 59035374) is 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid.

What is the SMILES notation for 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?

The canonical SMILES for 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid is CC=S(=O)(O)OCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.

What is the InChIKey of 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?

The InChIKey is IQJRWPZTSFLOQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24Cl2N2O6S4/c1-3-36(28,29)33-11-10-27-19-13-17(25)5-7-21(19)35-23(27)14-22-26(9-8-15(2)37(30,31)32)18-12-16(24)4-6-20(18)34-22/h3-7,12-15H,8-11H2,1-2H3,(H-,28,29,30,31,32)/p+1.

What are the key properties of 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?

4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid has a molecular weight of 624.64 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[5-chloro-3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 59035374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).