4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole

C13H7N3OS — CID 166340248

IUPAC4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole
SMILESc1cc(-c2cccc3snnc23)c2ncoc2c1
InChIInChI=1S/C13H7N3OS/c1-3-8(12-10(5-1)17-7-14-12)9-4-2-6-11-13(9)15-16-18-11/h1-7H
InChIKeyPHKAJXYNOKFCGK-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.50
Rot. Bonds1

About 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole

4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole (PubChem CID 166340248) has the molecular formula C13H7N3OS and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole
PubChem CID166340248
Molecular FormulaC13H7N3OS
Molecular Weight253.29 g/mol
Exact Mass253.03
IUPAC Name4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole
SMILESc1cc(-c2cccc3snnc23)c2ncoc2c1
InChIInChI=1S/C13H7N3OS/c1-3-8(12-10(5-1)17-7-14-12)9-4-2-6-11-13(9)15-16-18-11/h1-7H
InChIKeyPHKAJXYNOKFCGK-UHFFFAOYSA-N
XLogP3.50
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,2-benzothiazol-3-yl)-1,3-benzoxazole
CID 173359664
4-(4-fluorophenyl)-1,3-benzoxazole
CID 67857782
4-pyrazolo[1,5-a]pyridin-5-yl-1,2,3-benzothiadiazole
CID 167931245
4-(9H-carbazol-1-yl)-1,3-benzoxazole
CID 91806024
1,2,3-benzothiadiazole-4-thiol
CID 135524836
4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
CID 173234845
4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 150971270
3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 67984541
4-(2H-benzotriazol-5-yl)-1,2,3-benzothiadiazole
CID 71151522
4-(1,2,3,4-tetrahydropyridin-6-yl)-1,3-benzoxazole
CID 164750840
3-(1,3-benzoxazol-4-yl)propan-1-ol
CID 117277496
4-(3-methylbutyl)-1,3-benzoxazole
CID 91502984

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole (CID 166340248) is 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole is c1cc(-c2cccc3snnc23)c2ncoc2c1.
What is the InChIKey of 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole?
The InChIKey is PHKAJXYNOKFCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3OS/c1-3-8(12-10(5-1)17-7-14-12)9-4-2-6-11-13(9)15-16-18-11/h1-7H.
What are the key properties of 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole?
4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole has a molecular weight of 253.29 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3-benzothiadiazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 166340248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).