2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid

C13H6BrN5O2S3 — CID 18709316

IUPAC2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnnn3-c3ccc(Br)s3)sc2c1
InChIInChI=1S/C13H6BrN5O2S3/c14-9-3-4-10(23-9)19-12(16-17-18-19)24-13-15-7-2-1-6(11(20)21)5-8(7)22-13/h1-5H,(H,20,21)
InChIKeyXYKOUSFAVZZRKN-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.95
Rot. Bonds4

About 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid

2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 18709316) has the molecular formula C13H6BrN5O2S3 and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
PubChem CID18709316
Molecular FormulaC13H6BrN5O2S3
Molecular Weight440.33 g/mol
Exact Mass438.89
IUPAC Name2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnnn3-c3ccc(Br)s3)sc2c1
InChIInChI=1S/C13H6BrN5O2S3/c14-9-3-4-10(23-9)19-12(16-17-18-19)24-13-15-7-2-1-6(11(20)21)5-8(7)22-13/h1-5H,(H,20,21)
InChIKeyXYKOUSFAVZZRKN-UHFFFAOYSA-N
XLogP3.95
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid (CID 18709316) is 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(Sc3nnnn3-c3ccc(Br)s3)sc2c1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XYKOUSFAVZZRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrN5O2S3/c14-9-3-4-10(23-9)19-12(16-17-18-19)24-13-15-7-2-1-6(11(20)21)5-8(7)22-13/h1-5H,(H,20,21).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid?
2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 440.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 18709316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).