(7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one

C15H13BrN2OS — CID 127027665

IUPAC(7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
SMILESCC1=CN2CC/C(=C\c3ccc(Br)cc3)C(=O)N=C2S1
InChIInChI=1S/C15H13BrN2OS/c1-10-9-18-7-6-12(14(19)17-15(18)20-10)8-11-2-4-13(16)5-3-11/h2-5,8-9H,6-7H2,1H3/b12-8+
InChIKeyFRAWQUJDIAUEIN-XYOKQWHBSA-N
MW349.25 g/mol
LogP4.03
Rot. Bonds1

About (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one

(7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 127027665) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name(7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID127027665
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name(7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
SMILESCC1=CN2CC/C(=C\c3ccc(Br)cc3)C(=O)N=C2S1
InChIInChI=1S/C15H13BrN2OS/c1-10-9-18-7-6-12(14(19)17-15(18)20-10)8-11-2-4-13(16)5-3-11/h2-5,8-9H,6-7H2,1H3/b12-8+
InChIKeyFRAWQUJDIAUEIN-XYOKQWHBSA-N
XLogP4.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one (CID 127027665) is (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one is CC1=CN2CC/C(=C\c3ccc(Br)cc3)C(=O)N=C2S1.
What is the InChIKey of (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is FRAWQUJDIAUEIN-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-10-9-18-7-6-12(14(19)17-15(18)20-10)8-11-2-4-13(16)5-3-11/h2-5,8-9H,6-7H2,1H3/b12-8+.
What are the key properties of (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
(7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 349.25 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-bromophenyl)methylidene]-2-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 127027665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).