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

C13H13N3O2S — CID 2787631

IUPAC1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NN=Cc2ccccc2O)nc1C
InChIInChI=1S/C13H13N3O2S/c1-8-12(9(2)17)19-13(15-8)16-14-7-10-5-3-4-6-11(10)18/h3-7,18H,1-2H3,(H,15,16)
InChIKeyBQWRFFPRJSNFCX-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.81
Rot. Bonds4

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

1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 2787631) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID2787631
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NN=Cc2ccccc2O)nc1C
InChIInChI=1S/C13H13N3O2S/c1-8-12(9(2)17)19-13(15-8)16-14-7-10-5-3-4-6-11(10)18/h3-7,18H,1-2H3,(H,15,16)
InChIKeyBQWRFFPRJSNFCX-UHFFFAOYSA-N
XLogP2.81
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 2787631) is 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(NN=Cc2ccccc2O)nc1C.
What is the InChIKey of 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is BQWRFFPRJSNFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-12(9(2)17)19-13(15-8)16-14-7-10-5-3-4-6-11(10)18/h3-7,18H,1-2H3,(H,15,16).
What are the key properties of 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 275.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 2787631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).