3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride

C18H31Cl3N2S2 — CID 3039128

IUPAC3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride
SMILESCl.Cl.Clc1ccc(SCCCCCCCCCCN2CCSC2)nc1
InChIInChI=1S/C18H29ClN2S2.2ClH/c19-17-9-10-18(20-15-17)23-13-8-6-4-2-1-3-5-7-11-21-12-14-22-16-21;;/h9-10,15H,1-8,11-14,16H2;2*1H
InChIKeyJPPQVFOALJMRFH-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.80
Rot. Bonds12

About 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride

3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride (PubChem CID 3039128) has the molecular formula C18H31Cl3N2S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride.

Molecular Properties

Compound Name3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride
PubChem CID3039128
Molecular FormulaC18H31Cl3N2S2
Molecular Weight445.95 g/mol
Exact Mass444.10
IUPAC Name3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride
SMILESCl.Cl.Clc1ccc(SCCCCCCCCCCN2CCSC2)nc1
InChIInChI=1S/C18H29ClN2S2.2ClH/c19-17-9-10-18(20-15-17)23-13-8-6-4-2-1-3-5-7-11-21-12-14-22-16-21;;/h9-10,15H,1-8,11-14,16H2;2*1H
InChIKeyJPPQVFOALJMRFH-UHFFFAOYSA-N
XLogP6.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.80
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-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride?
The IUPAC name of 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride (CID 3039128) is 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride.
What is the SMILES notation for 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride?
The canonical SMILES for 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride is Cl.Cl.Clc1ccc(SCCCCCCCCCCN2CCSC2)nc1.
What is the InChIKey of 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride?
The InChIKey is JPPQVFOALJMRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2S2.2ClH/c19-17-9-10-18(20-15-17)23-13-8-6-4-2-1-3-5-7-11-21-12-14-22-16-21;;/h9-10,15H,1-8,11-14,16H2;2*1H.
What are the key properties of 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride?
3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride has a molecular weight of 445.95 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[(5-chloro-2-pyridinyl)sulfanyl]decyl]-1,3-thiazolidine;dihydrochloride is sourced from PubChem (CID 3039128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).