4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C21H25IN5O3S2+ — CID 73203059

IUPAC4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESC[n+]1cnc(C=C2Sc3ccccc3N2CCCCS(=O)(=O)O)c2c1ncn2CCCI
InChIInChI=1S/C21H24IN5O3S2/c1-25-14-23-16(20-21(25)24-15-26(20)10-6-9-22)13-19-27(11-4-5-12-32(28,29)30)17-7-2-3-8-18(17)31-19/h2-3,7-8,13-15H,4-6,9-12H2,1H3/p+1
InChIKeyFLVFCNIAQRZRNP-UHFFFAOYSA-O
MW586.50 g/mol
LogP3.66
Rot. Bonds9

About 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 73203059) has the molecular formula C21H25IN5O3S2+ and a molecular weight of 586.50 g/mol. Its IUPAC name is 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
PubChem CID73203059
Molecular FormulaC21H25IN5O3S2+
Molecular Weight586.50 g/mol
Exact Mass586.04
IUPAC Name4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESC[n+]1cnc(C=C2Sc3ccccc3N2CCCCS(=O)(=O)O)c2c1ncn2CCCI
InChIInChI=1S/C21H24IN5O3S2/c1-25-14-23-16(20-21(25)24-15-26(20)10-6-9-22)13-19-27(11-4-5-12-32(28,29)30)17-7-2-3-8-18(17)31-19/h2-3,7-8,13-15H,4-6,9-12H2,1H3/p+1
InChIKeyFLVFCNIAQRZRNP-UHFFFAOYSA-O
XLogP3.66
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
2-[(3,7-dimethylpurin-3-ium-6-yl)methylidene]-1-ethylbenzo[e][1,3]benzothiazole
CID 59838417
3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832345
3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832362
3-(1-propylphenothiazin-10-yl)propane-1-sulfonic acid
CID 54165102
3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
CID 54547856
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 59086657
3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 162051975
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
3-[2-[(Z)-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]methyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 46500422

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 73203059) is 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is C[n+]1cnc(C=C2Sc3ccccc3N2CCCCS(=O)(=O)O)c2c1ncn2CCCI.
What is the InChIKey of 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The InChIKey is FLVFCNIAQRZRNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24IN5O3S2/c1-25-14-23-16(20-21(25)24-15-26(20)10-6-9-22)13-19-27(11-4-5-12-32(28,29)30)17-7-2-3-8-18(17)31-19/h2-3,7-8,13-15H,4-6,9-12H2,1H3/p+1.
What are the key properties of 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 586.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 73203059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).