3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione

C17H17ClN2OS — CID 3000444

IUPAC3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
SMILESCCc1cc(CCc2nc3cccc(Cl)c3o2)c(=S)[nH]c1C
InChIInChI=1S/C17H17ClN2OS/c1-3-11-9-12(17(22)19-10(11)2)7-8-15-20-14-6-4-5-13(18)16(14)21-15/h4-6,9H,3,7-8H2,1-2H3,(H,19,22)
InChIKeyIVRVASYPWHAIIN-UHFFFAOYSA-N
MW332.86 g/mol
LogP5.19
Rot. Bonds4

About 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione

3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione (PubChem CID 3000444) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
PubChem CID3000444
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
SMILESCCc1cc(CCc2nc3cccc(Cl)c3o2)c(=S)[nH]c1C
InChIInChI=1S/C17H17ClN2OS/c1-3-11-9-12(17(22)19-10(11)2)7-8-15-20-14-6-4-5-13(18)16(14)21-15/h4-6,9H,3,7-8H2,1-2H3,(H,19,22)
InChIKeyIVRVASYPWHAIIN-UHFFFAOYSA-N
XLogP5.19
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
The IUPAC name of 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione (CID 3000444) is 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
The canonical SMILES for 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione is CCc1cc(CCc2nc3cccc(Cl)c3o2)c(=S)[nH]c1C.
What is the InChIKey of 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
The InChIKey is IVRVASYPWHAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-3-11-9-12(17(22)19-10(11)2)7-8-15-20-14-6-4-5-13(18)16(14)21-15/h4-6,9H,3,7-8H2,1-2H3,(H,19,22).
What are the key properties of 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione?
3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione has a molecular weight of 332.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 3000444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).