4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid

C17H16BrNO3S2 — CID 91382681

IUPAC4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid
SMILESO=S(=O)(O)C(CCc1ccc2scnc2c1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO3S2/c18-14-5-1-12(2-6-14)9-15(24(20,21)22)7-3-13-4-8-17-16(10-13)19-11-23-17/h1-2,4-6,8,10-11,15H,3,7,9H2,(H,20,21,22)
InChIKeyUOMFWAOXERDMTP-UHFFFAOYSA-N
MW426.36 g/mol
LogP4.49
Rot. Bonds6

About 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid

4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid (PubChem CID 91382681) has the molecular formula C17H16BrNO3S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid
PubChem CID91382681
Molecular FormulaC17H16BrNO3S2
Molecular Weight426.36 g/mol
Exact Mass424.98
IUPAC Name4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid
SMILESO=S(=O)(O)C(CCc1ccc2scnc2c1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO3S2/c18-14-5-1-12(2-6-14)9-15(24(20,21)22)7-3-13-4-8-17-16(10-13)19-11-23-17/h1-2,4-6,8,10-11,15H,3,7,9H2,(H,20,21,22)
InChIKeyUOMFWAOXERDMTP-UHFFFAOYSA-N
XLogP4.49
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
CID 22489
2-[(4-Bromobenzyl)sulfanyl]-1,3-benzothiazole
CID 3008308
5-[1-(7-Bromo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
CID 146412471
5-[1-(7-Bromo-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412493
2-[(4-Bromophenyl)methylsulfonyl]-1,3-benzothiazole
CID 3008312
4-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide
CID 145981573
4-[(E)-2-(5-bromo-1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylbenzenesulfonamide
CID 145993840
2-[(2-Bromophenyl)-fluoromethyl]sulfonyl-1,3-benzothiazole
CID 102052717
2-[(2-Bromophenyl)methylsulfonyl]-1,3-benzothiazole
CID 102052714
3-(2,5-Dimethyl-1,3-benzothiazol-3-ium-3-YL)-1-propanesulfonate
CID 103346
3-Methyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-benzothiazol-3-ium
CID 794188
3-(1,3-Benzothiazol-5-yl)-1-fluoro-2-methylpropane-1-sulfonic acid
CID 57164265

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid?
The IUPAC name of 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid (CID 91382681) is 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid?
The canonical SMILES for 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid is O=S(=O)(O)C(CCc1ccc2scnc2c1)Cc1ccc(Br)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid?
The InChIKey is UOMFWAOXERDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S2/c18-14-5-1-12(2-6-14)9-15(24(20,21)22)7-3-13-4-8-17-16(10-13)19-11-23-17/h1-2,4-6,8,10-11,15H,3,7,9H2,(H,20,21,22).
What are the key properties of 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid?
4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid has a molecular weight of 426.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid is sourced from PubChem (CID 91382681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).