3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride

C18H25Cl3N2S2 — CID 3038826

IUPAC3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride
SMILESCc1cc(SCCCCCN2CCSC2)nc2ccc(Cl)cc12.Cl.Cl
InChIInChI=1S/C18H23ClN2S2.2ClH/c1-14-11-18(20-17-6-5-15(19)12-16(14)17)23-9-4-2-3-7-21-8-10-22-13-21;;/h5-6,11-12H,2-4,7-10,13H2,1H3;2*1H
InChIKeyXAXZRLRPMYYALI-UHFFFAOYSA-N
MW439.91 g/mol
LogP6.31
Rot. Bonds7

About 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride

3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride (PubChem CID 3038826) has the molecular formula C18H25Cl3N2S2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride.

Molecular Properties

Compound Name3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride
PubChem CID3038826
Molecular FormulaC18H25Cl3N2S2
Molecular Weight439.91 g/mol
Exact Mass438.05
IUPAC Name3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride
SMILESCc1cc(SCCCCCN2CCSC2)nc2ccc(Cl)cc12.Cl.Cl
InChIInChI=1S/C18H23ClN2S2.2ClH/c1-14-11-18(20-17-6-5-15(19)12-16(14)17)23-9-4-2-3-7-21-8-10-22-13-21;;/h5-6,11-12H,2-4,7-10,13H2,1H3;2*1H
InChIKeyXAXZRLRPMYYALI-UHFFFAOYSA-N
XLogP6.31
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 56.31
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-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride?
The IUPAC name of 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride (CID 3038826) is 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride.
What is the SMILES notation for 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride?
The canonical SMILES for 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride is Cc1cc(SCCCCCN2CCSC2)nc2ccc(Cl)cc12.Cl.Cl.
What is the InChIKey of 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride?
The InChIKey is XAXZRLRPMYYALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2S2.2ClH/c1-14-11-18(20-17-6-5-15(19)12-16(14)17)23-9-4-2-3-7-21-8-10-22-13-21;;/h5-6,11-12H,2-4,7-10,13H2,1H3;2*1H.
What are the key properties of 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride?
3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride has a molecular weight of 439.91 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-chloro-4-methylquinolin-2-yl)sulfanylpentyl]-1,3-thiazolidine;dihydrochloride is sourced from PubChem (CID 3038826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).