7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole

C12H5ClN2OS2 — CID 12781919

IUPAC7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole
SMILESS=C=Nc1cc(Cl)c2oc(-c3cccs3)nc2c1
InChIInChI=1S/C12H5ClN2OS2/c13-8-4-7(14-6-17)5-9-11(8)16-12(15-9)10-2-1-3-18-10/h1-5H
InChIKeyILFKTBRZPMPQAK-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.94
Rot. Bonds2

About 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole

7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole (PubChem CID 12781919) has the molecular formula C12H5ClN2OS2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole
PubChem CID12781919
Molecular FormulaC12H5ClN2OS2
Molecular Weight292.77 g/mol
Exact Mass291.95
IUPAC Name7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole
SMILESS=C=Nc1cc(Cl)c2oc(-c3cccs3)nc2c1
InChIInChI=1S/C12H5ClN2OS2/c13-8-4-7(14-6-17)5-9-11(8)16-12(15-9)10-2-1-3-18-10/h1-5H
InChIKeyILFKTBRZPMPQAK-UHFFFAOYSA-N
XLogP4.94
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.94
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 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
The IUPAC name of 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole (CID 12781919) is 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
The canonical SMILES for 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole is S=C=Nc1cc(Cl)c2oc(-c3cccs3)nc2c1.
What is the InChIKey of 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
The InChIKey is ILFKTBRZPMPQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClN2OS2/c13-8-4-7(14-6-17)5-9-11(8)16-12(15-9)10-2-1-3-18-10/h1-5H.
What are the key properties of 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole?
7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 292.77 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-isothiocyanato-2-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 12781919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).