1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

C13H12BrN3OS — CID 6289142

IUPAC1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N/N=C\c2cccc(Br)c2)nc1C
InChIInChI=1S/C13H12BrN3OS/c1-8-12(9(2)18)19-13(16-8)17-15-7-10-4-3-5-11(14)6-10/h3-7H,1-2H3,(H,16,17)/b15-7-
InChIKeyRIHROQGWMABOMI-CHHVJCJISA-N
MW338.23 g/mol
LogP3.86
Rot. Bonds4

About 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 6289142) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID6289142
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N/N=C\c2cccc(Br)c2)nc1C
InChIInChI=1S/C13H12BrN3OS/c1-8-12(9(2)18)19-13(16-8)17-15-7-10-4-3-5-11(14)6-10/h3-7H,1-2H3,(H,16,17)/b15-7-
InChIKeyRIHROQGWMABOMI-CHHVJCJISA-N
XLogP3.86
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 6289142) is 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N/N=C\c2cccc(Br)c2)nc1C.
What is the InChIKey of 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is RIHROQGWMABOMI-CHHVJCJISA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-8-12(9(2)18)19-13(16-8)17-15-7-10-4-3-5-11(14)6-10/h3-7H,1-2H3,(H,16,17)/b15-7-.
What are the key properties of 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 338.23 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 6289142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).