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

C8H11N5O2S3 — CID 18708742

IUPAC5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESCCCn1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C8H11N5O2S3/c1-3-4-13-11-7(10-12-13)17-8-9-5-6(16-8)18(2,14)15/h5H,3-4H2,1-2H3
InChIKeyJWIHIPQSOWAKCF-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.09
Rot. Bonds5

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

5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole (PubChem CID 18708742) has the molecular formula C8H11N5O2S3 and a molecular weight of 305.41 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
PubChem CID18708742
Molecular FormulaC8H11N5O2S3
Molecular Weight305.41 g/mol
Exact Mass305.01
IUPAC Name5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESCCCn1nnc(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C8H11N5O2S3/c1-3-4-13-11-7(10-12-13)17-8-9-5-6(16-8)18(2,14)15/h5H,3-4H2,1-2H3
InChIKeyJWIHIPQSOWAKCF-UHFFFAOYSA-N
XLogP1.09
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.09
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 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole (CID 18708742) is 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole is CCCn1nnc(Sc2ncc(S(C)(=O)=O)s2)n1.
What is the InChIKey of 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The InChIKey is JWIHIPQSOWAKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S3/c1-3-4-13-11-7(10-12-13)17-8-9-5-6(16-8)18(2,14)15/h5H,3-4H2,1-2H3.
What are the key properties of 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole?
5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole has a molecular weight of 305.41 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 18708742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).