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

C8H11N5O2S3 — CID 18708383

IUPAC5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESCC(C)n1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C8H11N5O2S3/c1-5(2)13-11-7(10-12-13)17-8-9-4-6(16-8)18(3,14)15/h4-5H,1-3H3
InChIKeyIASQWURQLNLWJK-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.27
Rot. Bonds4

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

5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole (PubChem CID 18708383) has the molecular formula C8H11N5O2S3 and a molecular weight of 305.41 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole
PubChem CID18708383
Molecular FormulaC8H11N5O2S3
Molecular Weight305.41 g/mol
Exact Mass305.01
IUPAC Name5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESCC(C)n1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C8H11N5O2S3/c1-5(2)13-11-7(10-12-13)17-8-9-4-6(16-8)18(3,14)15/h4-5H,1-3H3
InChIKeyIASQWURQLNLWJK-UHFFFAOYSA-N
XLogP1.27
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.27
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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Related Compounds

5-Methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707535
2-(2-Butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18707657
5-Methylsulfonyl-2-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18707702
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18707709
2-(1-Ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18708017
5-Methylsulfonyl-2-(1-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708090
5-[(5-Methylsulfonyl-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18708352
2-(1-Cyclohexyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18708558
5-Methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18708742
5-methylsulfonyl-2-(2H-tetrazol-5-ylsulfanyl)-1,3-thiazole
CID 18708936
2-(2-Tert-butyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
CID 18709045
5-Methylsulfonyl-2-(2-methyltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18709101

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole (CID 18708383) is 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole is CC(C)n1nnc(Sc2ncc(S(C)(=O)=O)s2)n1.
What is the InChIKey of 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole?
The InChIKey is IASQWURQLNLWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S3/c1-5(2)13-11-7(10-12-13)17-8-9-4-6(16-8)18(3,14)15/h4-5H,1-3H3.
What are the key properties of 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole?
5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole has a molecular weight of 305.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 18708383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).