3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline

C13H14N2OS — CID 113448703

IUPAC3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline
SMILESNc1cccc(-c2nc(C3CCOC3)cs2)c1
InChIInChI=1S/C13H14N2OS/c14-11-3-1-2-9(6-11)13-15-12(8-17-13)10-4-5-16-7-10/h1-3,6,8,10H,4-5,7,14H2
InChIKeyJBAVHIFKFYRBPH-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.90
Rot. Bonds2

About 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline

3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline (PubChem CID 113448703) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline
PubChem CID113448703
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline
SMILESNc1cccc(-c2nc(C3CCOC3)cs2)c1
InChIInChI=1S/C13H14N2OS/c14-11-3-1-2-9(6-11)13-15-12(8-17-13)10-4-5-16-7-10/h1-3,6,8,10H,4-5,7,14H2
InChIKeyJBAVHIFKFYRBPH-UHFFFAOYSA-N
XLogP2.90
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline?
The IUPAC name of 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline (CID 113448703) is 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline.
What is the SMILES notation for 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline?
The canonical SMILES for 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline is Nc1cccc(-c2nc(C3CCOC3)cs2)c1.
What is the InChIKey of 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline?
The InChIKey is JBAVHIFKFYRBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c14-11-3-1-2-9(6-11)13-15-12(8-17-13)10-4-5-16-7-10/h1-3,6,8,10H,4-5,7,14H2.
What are the key properties of 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline?
3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline has a molecular weight of 246.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]aniline is sourced from PubChem (CID 113448703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).