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

C13H12BrN3OS — CID 23261516

IUPAC(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCN1CN=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2C1
InChIInChI=1S/C13H12BrN3OS/c1-16-7-15-13-17(8-16)12(18)11(19-13)6-9-2-4-10(14)5-3-9/h2-6H,7-8H2,1H3/b11-6+
InChIKeyKUDVUESRCAJTJL-IZZDOVSWSA-N
MW338.23 g/mol
LogP0.98
Rot. Bonds1

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

(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 23261516) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID23261516
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCN1CN=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2C1
InChIInChI=1S/C13H12BrN3OS/c1-16-7-15-13-17(8-16)12(18)11(19-13)6-9-2-4-10(14)5-3-9/h2-6H,7-8H2,1H3/b11-6+
InChIKeyKUDVUESRCAJTJL-IZZDOVSWSA-N
XLogP0.98
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 23261516) is (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is CN1CN=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2C1.
What is the InChIKey of (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is KUDVUESRCAJTJL-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-16-7-15-13-17(8-16)12(18)11(19-13)6-9-2-4-10(14)5-3-9/h2-6H,7-8H2,1H3/b11-6+.
What are the key properties of (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
(7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 338.23 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-bromophenyl)methylidene]-3-methyl-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 23261516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).