2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid

C8H9N5O2S2 — CID 55174450

IUPAC2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1CCc1nccs1
InChIInChI=1S/C8H9N5O2S2/c14-7(15)5-17-8-10-11-12-13(8)3-1-6-9-2-4-16-6/h2,4H,1,3,5H2,(H,14,15)
InChIKeyYJXXOBZVKJKMFZ-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.55
Rot. Bonds6

About 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid

2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid (PubChem CID 55174450) has the molecular formula C8H9N5O2S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid
PubChem CID55174450
Molecular FormulaC8H9N5O2S2
Molecular Weight271.33 g/mol
Exact Mass271.02
IUPAC Name2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1CCc1nccs1
InChIInChI=1S/C8H9N5O2S2/c14-7(15)5-17-8-10-11-12-13(8)3-1-6-9-2-4-16-6/h2,4H,1,3,5H2,(H,14,15)
InChIKeyYJXXOBZVKJKMFZ-UHFFFAOYSA-N
XLogP0.55
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid (CID 55174450) is 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1nnnn1CCc1nccs1.
What is the InChIKey of 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is YJXXOBZVKJKMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S2/c14-7(15)5-17-8-10-11-12-13(8)3-1-6-9-2-4-16-6/h2,4H,1,3,5H2,(H,14,15).
What are the key properties of 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid?
2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 271.33 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 55174450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).