5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole

C13H8N2OS2 — CID 12781921

IUPAC5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
SMILESCc1ccc(-c2nc3cc(N=C=S)ccc3o2)s1
InChIInChI=1S/C13H8N2OS2/c1-8-2-5-12(18-8)13-15-10-6-9(14-7-17)3-4-11(10)16-13/h2-6H,1H3
InChIKeyXDFSKMCFWHAVAX-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.60
Rot. Bonds2

About 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole

5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole (PubChem CID 12781921) has the molecular formula C13H8N2OS2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
PubChem CID12781921
Molecular FormulaC13H8N2OS2
Molecular Weight272.35 g/mol
Exact Mass272.01
IUPAC Name5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
SMILESCc1ccc(-c2nc3cc(N=C=S)ccc3o2)s1
InChIInChI=1S/C13H8N2OS2/c1-8-2-5-12(18-8)13-15-10-6-9(14-7-17)3-4-11(10)16-13/h2-6H,1H3
InChIKeyXDFSKMCFWHAVAX-UHFFFAOYSA-N
XLogP4.60
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
The IUPAC name of 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole (CID 12781921) is 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
The canonical SMILES for 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole is Cc1ccc(-c2nc3cc(N=C=S)ccc3o2)s1.
What is the InChIKey of 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
The InChIKey is XDFSKMCFWHAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2OS2/c1-8-2-5-12(18-8)13-15-10-6-9(14-7-17)3-4-11(10)16-13/h2-6H,1H3.
What are the key properties of 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole?
5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole has a molecular weight of 272.35 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-(5-methylthiophen-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 12781921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).