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

C35H35N2O6S4+ — CID 59090501

IUPAC4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
SMILESCC=S(=O)(O)OCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C35H34N2O6S4/c1-3-46(38,39)43-21-20-37-31-23-29(27-12-8-5-9-13-27)15-17-33(31)45-35(37)24-34-36(19-18-25(2)47(40,41)42)30-22-28(14-16-32(30)44-34)26-10-6-4-7-11-26/h3-17,22-25H,18-21H2,1-2H3,(H-,38,39,40,41,42)/p+1
InChIKeySVWSCEHAMNREQU-UHFFFAOYSA-O
MW707.94 g/mol
LogP7.61
Rot. Bonds11

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

4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid (PubChem CID 59090501) has the molecular formula C35H35N2O6S4+ and a molecular weight of 707.94 g/mol. Its IUPAC name is 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
PubChem CID59090501
Molecular FormulaC35H35N2O6S4+
Molecular Weight707.94 g/mol
Exact Mass707.14
IUPAC Name4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid
SMILESCC=S(=O)(O)OCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C35H34N2O6S4/c1-3-46(38,39)43-21-20-37-31-23-29(27-12-8-5-9-13-27)15-17-33(31)45-35(37)24-34-36(19-18-25(2)47(40,41)42)30-22-28(14-16-32(30)44-34)26-10-6-4-7-11-26/h3-17,22-25H,18-21H2,1-2H3,(H-,38,39,40,41,42)/p+1
InChIKeySVWSCEHAMNREQU-UHFFFAOYSA-O
XLogP7.61
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.94
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate
CID 59913702
4-[(2Z)-5-bromo-2-[[5-bromo-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 21059006
3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54269624
4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
CID 54334053
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
4-[2-[2-[2-[[3-(2-phenoxyethyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethoxy]benzenesulfonate
CID 59040045
1-[5-methoxy-2-[(E,3Z)-2-methyl-3-[5-phenyl-3-(2-sulfopropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-2-sulfonate
CID 59937632
3-[(2Z)-5-methyl-2-[(E)-2-methyl-3-[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912497
3-[(2Z)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912461
(2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole
CID 59935600
5-chloro-2-[[5-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-benzothiazole
CID 59121519

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?
The IUPAC name of 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid (CID 59090501) is 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid.
What is the SMILES notation for 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?
The canonical SMILES for 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid is CC=S(=O)(O)OCCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?
The InChIKey is SVWSCEHAMNREQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N2O6S4/c1-3-46(38,39)43-21-20-37-31-23-29(27-12-8-5-9-13-27)15-17-33(31)45-35(37)24-34-36(19-18-25(2)47(40,41)42)30-22-28(14-16-32(30)44-34)26-10-6-4-7-11-26/h3-17,22-25H,18-21H2,1-2H3,(H-,38,39,40,41,42)/p+1.
What are the key properties of 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid?
4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid has a molecular weight of 707.94 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[2-(ethylidene-hydroxy-oxo-λ6-sulfanyl)oxyethyl]-5-phenyl-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 59090501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).