N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C18H17BrN2O2S — CID 71224738

IUPACN-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C18H17BrN2O2S/c1-18(2,3)24(22)20-11-12-6-4-5-7-14(12)17-15-9-8-13(19)10-16(15)23-21-17/h4-11H,1-3H3
InChIKeyVWUOHKWABCCUTP-UHFFFAOYSA-N
MW405.32 g/mol
LogP5.14
Rot. Bonds3

About N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 71224738) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID71224738
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC NameN-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C18H17BrN2O2S/c1-18(2,3)24(22)20-11-12-6-4-5-7-14(12)17-15-9-8-13(19)10-16(15)23-21-17/h4-11H,1-3H3
InChIKeyVWUOHKWABCCUTP-UHFFFAOYSA-N
XLogP5.14
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 71224738) is N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1ccccc1-c1noc2cc(Br)ccc12.
What is the InChIKey of N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is VWUOHKWABCCUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-18(2,3)24(22)20-11-12-6-4-5-7-14(12)17-15-9-8-13(19)10-16(15)23-21-17/h4-11H,1-3H3.
What are the key properties of N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 405.32 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71224738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).