5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole

C14H17ClN2OS — CID 155545584

IUPAC5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
SMILESClc1ccc2oc(SCCCN3CCCC3)nc2c1
InChIInChI=1S/C14H17ClN2OS/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2
InChIKeyZOIWRTIQDBEQGF-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.06
Rot. Bonds5

About 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole

5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole (PubChem CID 155545584) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
PubChem CID155545584
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
SMILESClc1ccc2oc(SCCCN3CCCC3)nc2c1
InChIInChI=1S/C14H17ClN2OS/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2
InChIKeyZOIWRTIQDBEQGF-UHFFFAOYSA-N
XLogP4.06
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.06
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 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole (CID 155545584) is 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole is Clc1ccc2oc(SCCCN3CCCC3)nc2c1.
What is the InChIKey of 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
The InChIKey is ZOIWRTIQDBEQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2.
What are the key properties of 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole has a molecular weight of 296.82 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 155545584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).