4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid

C11H7N5O2S2 — CID 18709362

IUPAC4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2Sc2nccs2)cc1
InChIInChI=1S/C11H7N5O2S2/c17-9(18)7-1-3-8(4-2-7)16-10(13-14-15-16)20-11-12-5-6-19-11/h1-6H,(H,17,18)
InChIKeyQMLYXXLXPRHGHN-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.97
Rot. Bonds4

About 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid

4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid (PubChem CID 18709362) has the molecular formula C11H7N5O2S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
PubChem CID18709362
Molecular FormulaC11H7N5O2S2
Molecular Weight305.34 g/mol
Exact Mass305.00
IUPAC Name4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2Sc2nccs2)cc1
InChIInChI=1S/C11H7N5O2S2/c17-9(18)7-1-3-8(4-2-7)16-10(13-14-15-16)20-11-12-5-6-19-11/h1-6H,(H,17,18)
InChIKeyQMLYXXLXPRHGHN-UHFFFAOYSA-N
XLogP1.97
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid (CID 18709362) is 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2Sc2nccs2)cc1.
What is the InChIKey of 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid?
The InChIKey is QMLYXXLXPRHGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2S2/c17-9(18)7-1-3-8(4-2-7)16-10(13-14-15-16)20-11-12-5-6-19-11/h1-6H,(H,17,18).
What are the key properties of 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid?
4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid has a molecular weight of 305.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 18709362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).