3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride

C13H19Br2ClN2S2 — CID 3038795

IUPAC3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride
SMILESBrc1cnc(SCCCCCN2CCSC2)c(Br)c1.Cl
InChIInChI=1S/C13H18Br2N2S2.ClH/c14-11-8-12(15)13(16-9-11)19-6-3-1-2-4-17-5-7-18-10-17;/h8-9H,1-7,10H2;1H
InChIKeyWCOZIIVSARRVJC-UHFFFAOYSA-N
MW462.70 g/mol
LogP5.30
Rot. Bonds7

About 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride

3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride (PubChem CID 3038795) has the molecular formula C13H19Br2ClN2S2 and a molecular weight of 462.70 g/mol. Its IUPAC name is 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride.

Molecular Properties

Compound Name3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride
PubChem CID3038795
Molecular FormulaC13H19Br2ClN2S2
Molecular Weight462.70 g/mol
Exact Mass459.90
IUPAC Name3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride
SMILESBrc1cnc(SCCCCCN2CCSC2)c(Br)c1.Cl
InChIInChI=1S/C13H18Br2N2S2.ClH/c14-11-8-12(15)13(16-9-11)19-6-3-1-2-4-17-5-7-18-10-17;/h8-9H,1-7,10H2;1H
InChIKeyWCOZIIVSARRVJC-UHFFFAOYSA-N
XLogP5.30
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride?
The IUPAC name of 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride (CID 3038795) is 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride.
What is the SMILES notation for 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride?
The canonical SMILES for 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride is Brc1cnc(SCCCCCN2CCSC2)c(Br)c1.Cl.
What is the InChIKey of 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride?
The InChIKey is WCOZIIVSARRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2S2.ClH/c14-11-8-12(15)13(16-9-11)19-6-3-1-2-4-17-5-7-18-10-17;/h8-9H,1-7,10H2;1H.
What are the key properties of 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride?
3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride has a molecular weight of 462.70 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dibromo-2-pyridinyl)sulfanyl]pentyl]-1,3-thiazolidine;hydrochloride is sourced from PubChem (CID 3038795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).