ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C20H18BrN3O3S — CID 168625301

IUPACethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Oc3ccccc3)c(Br)c2)n1
InChIInChI=1S/C20H18BrN3O3S/c1-2-26-19(25)11-15-13-28-20(23-15)24-22-12-14-8-9-18(17(21)10-14)27-16-6-4-3-5-7-16/h3-10,12-13H,2,11H2,1H3,(H,23,24)
InChIKeyHEPGPDVDCVXLQR-UHFFFAOYSA-N
MW460.35 g/mol
LogP5.25
Rot. Bonds8

About ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625301) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625301
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Nameethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(Oc3ccccc3)c(Br)c2)n1
InChIInChI=1S/C20H18BrN3O3S/c1-2-26-19(25)11-15-13-28-20(23-15)24-22-12-14-8-9-18(17(21)10-14)27-16-6-4-3-5-7-16/h3-10,12-13H,2,11H2,1H3,(H,23,24)
InChIKeyHEPGPDVDCVXLQR-UHFFFAOYSA-N
XLogP5.25
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625301) is ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(Oc3ccccc3)c(Br)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HEPGPDVDCVXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-2-26-19(25)11-15-13-28-20(23-15)24-22-12-14-8-9-18(17(21)10-14)27-16-6-4-3-5-7-16/h3-10,12-13H,2,11H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 460.35 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(3-bromo-4-phenoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).