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

C15H13BrN2OS — CID 127026459

IUPAC(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
SMILESCC1=CSC2=NC(=O)/C(=C/c3ccc(Br)cc3)CCN12
InChIInChI=1S/C15H13BrN2OS/c1-10-9-20-15-17-14(19)12(6-7-18(10)15)8-11-2-4-13(16)5-3-11/h2-5,8-9H,6-7H2,1H3/b12-8+
InChIKeyYVCDNYRQYHIVLE-XYOKQWHBSA-N
MW349.25 g/mol
LogP4.03
Rot. Bonds1

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

(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 127026459) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID127026459
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one
SMILESCC1=CSC2=NC(=O)/C(=C/c3ccc(Br)cc3)CCN12
InChIInChI=1S/C15H13BrN2OS/c1-10-9-20-15-17-14(19)12(6-7-18(10)15)8-11-2-4-13(16)5-3-11/h2-5,8-9H,6-7H2,1H3/b12-8+
InChIKeyYVCDNYRQYHIVLE-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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Related Compounds

CID 1100718
CID 1100718
CID 3243424
CID 3243424
CID 127026460
CID 127026460
CID 6449140
CID 6449140
CID 127027665
CID 127027665
CID 702099
CID 702099
CID 1100717
CID 1100717
CID 14950685
CID 14950685
CID 129755138
CID 129755138
CID 129755729
CID 129755729
CID 702102
CID 702102
CID 1041910
CID 1041910

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one (CID 127026459) is (7E)-7-[(4-bromophenyl)methylidene]-3-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]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one is CC1=CSC2=NC(=O)/C(=C/c3ccc(Br)cc3)CCN12.
What is the InChIKey of (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is YVCDNYRQYHIVLE-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-10-9-20-15-17-14(19)12(6-7-18(10)15)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]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one?
(7E)-7-[(4-bromophenyl)methylidene]-3-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]-3-methyl-5,6-dihydro-[1,3]thiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 127026459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).