(S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide

C15H16BrN3O2S — CID 159671785

IUPAC(S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1ncn2c1COc1cc(Br)ccc1-2
InChIInChI=1S/C15H16BrN3O2S/c1-15(2,3)22(20)18-7-11-13-8-21-14-6-10(16)4-5-12(14)19(13)9-17-11/h4-7,9H,8H2,1-3H3/t22-/m0/s1
InChIKeyJMBNVYICTNMLIP-QFIPXVFZSA-N
MW382.28 g/mol
LogP3.41
Rot. Bonds2

About (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide

(S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 159671785) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID159671785
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name(S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1ncn2c1COc1cc(Br)ccc1-2
InChIInChI=1S/C15H16BrN3O2S/c1-15(2,3)22(20)18-7-11-13-8-21-14-6-10(16)4-5-12(14)19(13)9-17-11/h4-7,9H,8H2,1-3H3/t22-/m0/s1
InChIKeyJMBNVYICTNMLIP-QFIPXVFZSA-N
XLogP3.41
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide (CID 159671785) is (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N=Cc1ncn2c1COc1cc(Br)ccc1-2.
What is the InChIKey of (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is JMBNVYICTNMLIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-15(2,3)22(20)18-7-11-13-8-21-14-6-10(16)4-5-12(14)19(13)9-17-11/h4-7,9H,8H2,1-3H3/t22-/m0/s1.
What are the key properties of (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 382.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(7-bromo-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159671785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).