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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Related Compounds

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 18708376
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
4-[5-[(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708840
2-[1-(2-ethylphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
CID 70263093
4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
CID 18731462
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 50929443
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555143
4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146608678

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).