2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid

C8H9N5O2S2 — CID 18708342

IUPAC2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1nnc(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C8H9N5O2S2/c1-4(2)13-11-7(10-12-13)17-8-9-3-5(16-8)6(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyQQYSXWSSJYLTAE-UHFFFAOYSA-N
MW271.33 g/mol
LogP1.56
Rot. Bonds4

About 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid

2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid (PubChem CID 18708342) has the molecular formula C8H9N5O2S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
PubChem CID18708342
Molecular FormulaC8H9N5O2S2
Molecular Weight271.33 g/mol
Exact Mass271.02
IUPAC Name2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1nnc(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C8H9N5O2S2/c1-4(2)13-11-7(10-12-13)17-8-9-3-5(16-8)6(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyQQYSXWSSJYLTAE-UHFFFAOYSA-N
XLogP1.56
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.56
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 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid (CID 18708342) is 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid is CC(C)n1nnc(Sc2ncc(C(=O)O)s2)n1.
What is the InChIKey of 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QQYSXWSSJYLTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S2/c1-4(2)13-11-7(10-12-13)17-8-9-3-5(16-8)6(14)15/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid?
2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 271.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).