2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole

C9H13N5O3S3 — CID 18708570

IUPAC2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCOCCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C9H13N5O3S3/c1-17-5-3-4-14-8(11-12-13-14)19-9-10-6-7(18-9)20(2,15)16/h6H,3-5H2,1-2H3
InChIKeyLRLLIUBYKUBWJW-UHFFFAOYSA-N
MW335.44 g/mol
LogP0.72
Rot. Bonds7

About 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole

2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole (PubChem CID 18708570) has the molecular formula C9H13N5O3S3 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole
PubChem CID18708570
Molecular FormulaC9H13N5O3S3
Molecular Weight335.44 g/mol
Exact Mass335.02
IUPAC Name2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCOCCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C9H13N5O3S3/c1-17-5-3-4-14-8(11-12-13-14)19-9-10-6-7(18-9)20(2,15)16/h6H,3-5H2,1-2H3
InChIKeyLRLLIUBYKUBWJW-UHFFFAOYSA-N
XLogP0.72
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole (CID 18708570) is 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole is COCCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole?
The InChIKey is LRLLIUBYKUBWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3S3/c1-17-5-3-4-14-8(11-12-13-14)19-9-10-6-7(18-9)20(2,15)16/h6H,3-5H2,1-2H3.
What are the key properties of 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole?
2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole has a molecular weight of 335.44 g/mol, XLogP of 0.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanyl-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18708570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).