3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid

C25H27Cl2N2O8S4+ — CID 20627414

IUPAC3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid
SMILESCCC(=C\c1sc2ccc(Cl)cc2[n+]1CC(O)CS(=O)(=O)O)/C=C1/Sc2ccc(Cl)cc2N1CC(O)CS(=O)(=O)O
InChIInChI=1S/C25H26Cl2N2O8S4/c1-2-15(7-24-28(11-18(30)13-40(32,33)34)20-9-16(26)3-5-22(20)38-24)8-25-29(12-19(31)14-41(35,36)37)21-10-17(27)4-6-23(21)39-25/h3-10,18-19,30-31H,2,11-14H2,1H3,(H-,32,33,34,35,36,37)/p+1
InChIKeyOVCICCRNRWOSOL-UHFFFAOYSA-O
MW682.67 g/mol
LogP4.24
Rot. Bonds11

About 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid

3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid (PubChem CID 20627414) has the molecular formula C25H27Cl2N2O8S4+ and a molecular weight of 682.67 g/mol. Its IUPAC name is 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid
PubChem CID20627414
Molecular FormulaC25H27Cl2N2O8S4+
Molecular Weight682.67 g/mol
Exact Mass681.00
IUPAC Name3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid
SMILESCCC(=C\c1sc2ccc(Cl)cc2[n+]1CC(O)CS(=O)(=O)O)/C=C1/Sc2ccc(Cl)cc2N1CC(O)CS(=O)(=O)O
InChIInChI=1S/C25H26Cl2N2O8S4/c1-2-15(7-24-28(11-18(30)13-40(32,33)34)20-9-16(26)3-5-22(20)38-24)8-25-29(12-19(31)14-41(35,36)37)21-10-17(27)4-6-23(21)39-25/h3-10,18-19,30-31H,2,11-14H2,1H3,(H-,32,33,34,35,36,37)/p+1
InChIKeyOVCICCRNRWOSOL-UHFFFAOYSA-O
XLogP4.24
TPSA156.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.67
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid with MolForge

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Related Compounds

3-[(2Z)-5-chloro-2-[2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid
CID 59902780
3-[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(2-hydroxybutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate
CID 59952328
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 21327608
(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole nitrate
CID 126476173
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59895688
3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate
CID 54299013
4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 15219519
3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide
CID 25076593
3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 177462970
3-[(2E)-2-[(2Z)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoate
CID 11967990
3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium
CID 87597579
5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium
CID 59076362

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid (CID 20627414) is 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid is CCC(=C\c1sc2ccc(Cl)cc2[n+]1CC(O)CS(=O)(=O)O)/C=C1/Sc2ccc(Cl)cc2N1CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is OVCICCRNRWOSOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26Cl2N2O8S4/c1-2-15(7-24-28(11-18(30)13-40(32,33)34)20-9-16(26)3-5-22(20)38-24)8-25-29(12-19(31)14-41(35,36)37)21-10-17(27)4-6-23(21)39-25/h3-10,18-19,30-31H,2,11-14H2,1H3,(H-,32,33,34,35,36,37)/p+1.
What are the key properties of 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid?
3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 682.67 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-5-chloro-2-[(2E)-2-[[5-chloro-3-(2-hydroxy-3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 20627414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).