2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole

C9H13N5O2S3 — CID 18709045

IUPAC2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCC(C)(C)n1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C9H13N5O2S3/c1-9(2,3)14-12-7(11-13-14)18-8-10-5-6(17-8)19(4,15)16/h5H,1-4H3
InChIKeyAYLZIBVVZXOXHH-UHFFFAOYSA-N
MW319.44 g/mol
LogP1.44
Rot. Bonds3

About 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole

2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole (PubChem CID 18709045) has the molecular formula C9H13N5O2S3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
PubChem CID18709045
Molecular FormulaC9H13N5O2S3
Molecular Weight319.44 g/mol
Exact Mass319.02
IUPAC Name2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCC(C)(C)n1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C9H13N5O2S3/c1-9(2,3)14-12-7(11-13-14)18-8-10-5-6(17-8)19(4,15)16/h5H,1-4H3
InChIKeyAYLZIBVVZXOXHH-UHFFFAOYSA-N
XLogP1.44
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole (CID 18709045) is 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole is CC(C)(C)n1nnc(Sc2ncc(S(C)(=O)=O)s2)n1.
What is the InChIKey of 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The InChIKey is AYLZIBVVZXOXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S3/c1-9(2,3)14-12-7(11-13-14)18-8-10-5-6(17-8)19(4,15)16/h5H,1-4H3.
What are the key properties of 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole has a molecular weight of 319.44 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18709045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).