5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine

C13H12N4OS2 — CID 166950638

IUPAC5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2ccc(-c3cnc(C4CN(S)C4)s3)cc12
InChIInChI=1S/C13H12N4OS2/c14-12-9-3-7(1-2-10(9)18-16-12)11-4-15-13(20-11)8-5-17(19)6-8/h1-4,8,19H,5-6H2,(H2,14,16)
InChIKeyGTBJDVBPSAXHSM-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.78
Rot. Bonds2

About 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine

5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine (PubChem CID 166950638) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
PubChem CID166950638
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2ccc(-c3cnc(C4CN(S)C4)s3)cc12
InChIInChI=1S/C13H12N4OS2/c14-12-9-3-7(1-2-10(9)18-16-12)11-4-15-13(20-11)8-5-17(19)6-8/h1-4,8,19H,5-6H2,(H2,14,16)
InChIKeyGTBJDVBPSAXHSM-UHFFFAOYSA-N
XLogP2.78
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine (CID 166950638) is 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine is Nc1noc2ccc(-c3cnc(C4CN(S)C4)s3)cc12.
What is the InChIKey of 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
The InChIKey is GTBJDVBPSAXHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c14-12-9-3-7(1-2-10(9)18-16-12)11-4-15-13(20-11)8-5-17(19)6-8/h1-4,8,19H,5-6H2,(H2,14,16).
What are the key properties of 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine?
5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine has a molecular weight of 304.40 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-sulfanylazetidin-3-yl)-1,3-thiazol-5-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 166950638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).