5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide

C21H22ClIN2S2 — CID 10256406

IUPAC5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide
SMILESCSc1c(-c2ccc(Cl)cc2)sc(N2CCCCC2)[n+]1-c1ccccc1.[I-]
InChIInChI=1S/C21H22ClN2S2.HI/c1-25-20-19(16-10-12-17(22)13-11-16)26-21(23-14-6-3-7-15-23)24(20)18-8-4-2-5-9-18;/h2,4-5,8-13H,3,6-7,14-15H2,1H3;1H/q+1;/p-1
InChIKeyDONOJQFJJFZEKC-UHFFFAOYSA-M
MW528.91 g/mol
LogP3.06
Rot. Bonds4

About 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide

5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide (PubChem CID 10256406) has the molecular formula C21H22ClIN2S2 and a molecular weight of 528.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide
PubChem CID10256406
Molecular FormulaC21H22ClIN2S2
Molecular Weight528.91 g/mol
Exact Mass528.00
IUPAC Name5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide
SMILESCSc1c(-c2ccc(Cl)cc2)sc(N2CCCCC2)[n+]1-c1ccccc1.[I-]
InChIInChI=1S/C21H22ClN2S2.HI/c1-25-20-19(16-10-12-17(22)13-11-16)26-21(23-14-6-3-7-15-23)24(20)18-8-4-2-5-9-18;/h2,4-5,8-13H,3,6-7,14-15H2,1H3;1H/q+1;/p-1
InChIKeyDONOJQFJJFZEKC-UHFFFAOYSA-M
XLogP3.06
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.91
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide?
The IUPAC name of 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide (CID 10256406) is 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide is CSc1c(-c2ccc(Cl)cc2)sc(N2CCCCC2)[n+]1-c1ccccc1.[I-].
What is the InChIKey of 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide?
The InChIKey is DONOJQFJJFZEKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22ClN2S2.HI/c1-25-20-19(16-10-12-17(22)13-11-16)26-21(23-14-6-3-7-15-23)24(20)18-8-4-2-5-9-18;/h2,4-5,8-13H,3,6-7,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide?
5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide has a molecular weight of 528.91 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 10256406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).