5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one

C11H7BrN2O2S — CID 116970352

IUPAC5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3csc(CBr)n3)ccc2o1
InChIInChI=1S/C11H7BrN2O2S/c12-4-10-13-8(5-17-10)6-1-2-9-7(3-6)14-11(15)16-9/h1-3,5H,4H2,(H,14,15)
InChIKeyVPSDKHVXGDLAFF-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.14
Rot. Bonds2

About 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one

5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116970352) has the molecular formula C11H7BrN2O2S and a molecular weight of 311.16 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116970352
Molecular FormulaC11H7BrN2O2S
Molecular Weight311.16 g/mol
Exact Mass309.94
IUPAC Name5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3csc(CBr)n3)ccc2o1
InChIInChI=1S/C11H7BrN2O2S/c12-4-10-13-8(5-17-10)6-1-2-9-7(3-6)14-11(15)16-9/h1-3,5H,4H2,(H,14,15)
InChIKeyVPSDKHVXGDLAFF-UHFFFAOYSA-N
XLogP3.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 98033764
5-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116867590
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 39072446
4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole
CID 116970345
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 39072452
6-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 84567419
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
CID 116970349
2-bromo-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39072513
6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 17456976
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 39072803

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one (CID 116970352) is 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3csc(CBr)n3)ccc2o1.
What is the InChIKey of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is VPSDKHVXGDLAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2S/c12-4-10-13-8(5-17-10)6-1-2-9-7(3-6)14-11(15)16-9/h1-3,5H,4H2,(H,14,15).
What are the key properties of 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one?
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 311.16 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116970352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).