2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid

C16H18BrN5O2S — CID 123296132

IUPAC2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(Cc1cccc2sc(Br)nc12)c1nn[nH]n1
InChIInChI=1S/C16H18BrN5O2S/c1-16(2,3)11(14(23)24)9(13-19-21-22-20-13)7-8-5-4-6-10-12(8)18-15(17)25-10/h4-6,9,11H,7H2,1-3H3,(H,23,24)(H,19,20,21,22)
InChIKeyPLHPDLQZOUUOAM-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid

2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid (PubChem CID 123296132) has the molecular formula C16H18BrN5O2S and a molecular weight of 424.32 g/mol. Its IUPAC name is 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid
PubChem CID123296132
Molecular FormulaC16H18BrN5O2S
Molecular Weight424.32 g/mol
Exact Mass423.04
IUPAC Name2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(Cc1cccc2sc(Br)nc12)c1nn[nH]n1
InChIInChI=1S/C16H18BrN5O2S/c1-16(2,3)11(14(23)24)9(13-19-21-22-20-13)7-8-5-4-6-10-12(8)18-15(17)25-10/h4-6,9,11H,7H2,1-3H3,(H,23,24)(H,19,20,21,22)
InChIKeyPLHPDLQZOUUOAM-UHFFFAOYSA-N
XLogP3.65
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid (CID 123296132) is 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(Cc1cccc2sc(Br)nc12)c1nn[nH]n1.
What is the InChIKey of 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid?
The InChIKey is PLHPDLQZOUUOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2S/c1-16(2,3)11(14(23)24)9(13-19-21-22-20-13)7-8-5-4-6-10-12(8)18-15(17)25-10/h4-6,9,11H,7H2,1-3H3,(H,23,24)(H,19,20,21,22).
What are the key properties of 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid?
2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid has a molecular weight of 424.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 123296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).