4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C27H32Cl2N2O6S4 — CID 57358384

IUPAC4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCCC(=CC1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C27H32Cl2N2O6S4/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27/h7-10,15-18,26H,2-6,11-14H2,1H3,(H,32,33,34)(H,35,36,37)
InChIKeyYVJIARJJPKXNEB-UHFFFAOYSA-N
MW679.74 g/mol
LogP7.36
Rot. Bonds13

About 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 57358384) has the molecular formula C27H32Cl2N2O6S4 and a molecular weight of 679.74 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
PubChem CID57358384
Molecular FormulaC27H32Cl2N2O6S4
Molecular Weight679.74 g/mol
Exact Mass678.05
IUPAC Name4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCCC(=CC1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C27H32Cl2N2O6S4/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27/h7-10,15-18,26H,2-6,11-14H2,1H3,(H,32,33,34)(H,35,36,37)
InChIKeyYVJIARJJPKXNEB-UHFFFAOYSA-N
XLogP7.36
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 57.36
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 57358384) is 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CCC(=CC1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The InChIKey is YVJIARJJPKXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O6S4/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27/h7-10,15-18,26H,2-6,11-14H2,1H3,(H,32,33,34)(H,35,36,37).
What are the key properties of 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 679.74 g/mol, XLogP of 7.36, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 57358384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).