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

C11H17N5O4S4 — CID 18707969

IUPAC5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C11H17N5O4S4/c1-23(17,18)7-5-3-4-6-16-10(13-14-15-16)22-11-12-8-9(21-11)24(2,19)20/h8H,3-7H2,1-2H3
InChIKeyONZLMEHTDIRODC-UHFFFAOYSA-N
MW411.56 g/mol
LogP0.90
Rot. Bonds9

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

5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 18707969) has the molecular formula C11H17N5O4S4 and a molecular weight of 411.56 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID18707969
Molecular FormulaC11H17N5O4S4
Molecular Weight411.56 g/mol
Exact Mass411.02
IUPAC Name5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESCS(=O)(=O)CCCCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C11H17N5O4S4/c1-23(17,18)7-5-3-4-6-16-10(13-14-15-16)22-11-12-8-9(21-11)24(2,19)20/h8H,3-7H2,1-2H3
InChIKeyONZLMEHTDIRODC-UHFFFAOYSA-N
XLogP0.90
TPSA124.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 18707969) is 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is CS(=O)(=O)CCCCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is ONZLMEHTDIRODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4S4/c1-23(17,18)7-5-3-4-6-16-10(13-14-15-16)22-11-12-8-9(21-11)24(2,19)20/h8H,3-7H2,1-2H3.
What are the key properties of 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 411.56 g/mol, XLogP of 0.90, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 18707969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).