[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane

C15H13BrN2O3S — CID 12631886

IUPAC[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane
SMILES[H]N=S(=O)(c1ccccc1)C(Br)c1noc2ccc(OC)cc12
InChIInChI=1S/C15H13BrN2O3S/c1-20-10-7-8-13-12(9-10)14(18-21-13)15(16)22(17,19)11-5-3-2-4-6-11/h2-9,15,17H,1H3
InChIKeyFXSBOTPVCQHMSX-UHFFFAOYSA-N
MW381.25 g/mol
LogP4.34
Rot. Bonds4

About [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane

[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane (PubChem CID 12631886) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane
PubChem CID12631886
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane
SMILES[H]N=S(=O)(c1ccccc1)C(Br)c1noc2ccc(OC)cc12
InChIInChI=1S/C15H13BrN2O3S/c1-20-10-7-8-13-12(9-10)14(18-21-13)15(16)22(17,19)11-5-3-2-4-6-11/h2-9,15,17H,1H3
InChIKeyFXSBOTPVCQHMSX-UHFFFAOYSA-N
XLogP4.34
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dibromomethyl)-5-methoxy-1,2-benzoxazole
CID 119090324
[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane
CID 12631887
3-[1-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonyl]ethyl]-5-methoxy-1,2-benzoxazole
CID 138518751
3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
CID 59828587
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
6-methoxy-4-propan-2-yl-1,3-benzoxazin-2-one
CID 142239429
9-(benzenesulfonyl)-6-chloro-2-methoxyacridine
CID 11417730
3-benzoyl-6-methoxychromen-4-one
CID 747889
2-[benzenesulfonyl(phenyl)methyl]-5-methoxyphenol
CID 132917189
N'-benzoyl-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 51155700
imino-(3-methoxyphenyl)-methyl-oxo-λ6-sulfane
CID 102433412
5-methoxy-3-methyl-N'-phenyl-1-benzofuran-2-carbohydrazide
CID 78774610

Frequently Asked Questions

What is the IUPAC name of [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane?
The IUPAC name of [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane (CID 12631886) is [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane?
The canonical SMILES for [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane is [H]N=S(=O)(c1ccccc1)C(Br)c1noc2ccc(OC)cc12.
What is the InChIKey of [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane?
The InChIKey is FXSBOTPVCQHMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-20-10-7-8-13-12(9-10)14(18-21-13)15(16)22(17,19)11-5-3-2-4-6-11/h2-9,15,17H,1H3.
What are the key properties of [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane?
[bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane has a molecular weight of 381.25 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(5-methoxy-1,2-benzoxazol-3-yl)methyl]-imino-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 12631886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).