ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C19H24BrN3O4S — CID 168624566

IUPACethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Br)c(OC(C)C)c(OCC)c2)n1
InChIInChI=1S/C19H24BrN3O4S/c1-5-25-16-8-13(7-15(20)18(16)27-12(3)4)10-21-23-19-22-14(11-28-19)9-17(24)26-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyOIIZGNDNLIMMPV-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.64
Rot. Bonds10

About ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624566) has the molecular formula C19H24BrN3O4S and a molecular weight of 470.39 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624566
Molecular FormulaC19H24BrN3O4S
Molecular Weight470.39 g/mol
Exact Mass469.07
IUPAC Nameethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Br)c(OC(C)C)c(OCC)c2)n1
InChIInChI=1S/C19H24BrN3O4S/c1-5-25-16-8-13(7-15(20)18(16)27-12(3)4)10-21-23-19-22-14(11-28-19)9-17(24)26-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyOIIZGNDNLIMMPV-UHFFFAOYSA-N
XLogP4.64
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 2-[2-chloro-6-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624697
ethyl 2-[2-[2-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624040
ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624002
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624916
ethyl 2-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110533596
ethyl 2-[2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(4-acetyloxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623731
ethyl 2-[2-[2-[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624089
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 136781750
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624566) is ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(Br)c(OC(C)C)c(OCC)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is OIIZGNDNLIMMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O4S/c1-5-25-16-8-13(7-15(20)18(16)27-12(3)4)10-21-23-19-22-14(11-28-19)9-17(24)26-6-2/h7-8,10-12H,5-6,9H2,1-4H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 470.39 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).