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

C26H28Cl2N3O6S4+ — CID 15219519

IUPAC4-[(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
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C26H27Cl2N3O6S4/c1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37)/p+1
InChIKeyMGTBMESQRVQAIC-UHFFFAOYSA-O
MW677.70 g/mol
LogP5.49
Rot. Bonds11

About 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

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 (PubChem CID 15219519) has the molecular formula C26H28Cl2N3O6S4+ and a molecular weight of 677.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID15219519
Molecular FormulaC26H28Cl2N3O6S4+
Molecular Weight677.70 g/mol
Exact Mass676.02
IUPAC Name4-[(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
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C26H27Cl2N3O6S4/c1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37)/p+1
InChIKeyMGTBMESQRVQAIC-UHFFFAOYSA-O
XLogP5.49
TPSA124.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CC(=O)NS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is MGTBMESQRVQAIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27Cl2N3O6S4/c1-3-17(12-25-30(10-4-5-11-41(35,36)37)20-14-18(27)6-8-22(20)38-25)13-26-31(16-24(32)29-40(2,33)34)21-15-19(28)7-9-23(21)39-26/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H-,29,32,35,36,37)/p+1.
What are the key properties of 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?
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 has a molecular weight of 677.70 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15219519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).