3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine

C15H23BrN2S2 — CID 3038814

IUPAC3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine
SMILESBrc1ccc(SCCCCCCCN2CCSC2)nc1
InChIInChI=1S/C15H23BrN2S2/c16-14-6-7-15(17-12-14)20-10-5-3-1-2-4-8-18-9-11-19-13-18/h6-7,12H,1-5,8-11,13H2
InChIKeySDUIMMCEAIODEA-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.89
Rot. Bonds9

About 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine

3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine (PubChem CID 3038814) has the molecular formula C15H23BrN2S2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine.

Molecular Properties

Compound Name3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine
PubChem CID3038814
Molecular FormulaC15H23BrN2S2
Molecular Weight375.40 g/mol
Exact Mass374.05
IUPAC Name3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine
SMILESBrc1ccc(SCCCCCCCN2CCSC2)nc1
InChIInChI=1S/C15H23BrN2S2/c16-14-6-7-15(17-12-14)20-10-5-3-1-2-4-8-18-9-11-19-13-18/h6-7,12H,1-5,8-11,13H2
InChIKeySDUIMMCEAIODEA-UHFFFAOYSA-N
XLogP4.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.89
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-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine?
The IUPAC name of 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine (CID 3038814) is 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine.
What is the SMILES notation for 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine?
The canonical SMILES for 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine is Brc1ccc(SCCCCCCCN2CCSC2)nc1.
What is the InChIKey of 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine?
The InChIKey is SDUIMMCEAIODEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S2/c16-14-6-7-15(17-12-14)20-10-5-3-1-2-4-8-18-9-11-19-13-18/h6-7,12H,1-5,8-11,13H2.
What are the key properties of 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine?
3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine has a molecular weight of 375.40 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(5-bromo-2-pyridinyl)sulfanyl]heptyl]-1,3-thiazolidine is sourced from PubChem (CID 3038814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).