ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C15H15BrClN3O3S — CID 168624002

IUPACethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Cl)c(OC)c(Br)c2)n1
InChIInChI=1S/C15H15BrClN3O3S/c1-3-23-13(21)6-10-8-24-15(19-10)20-18-7-9-4-11(16)14(22-2)12(17)5-9/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKeyLKUUOMIIWLOVGP-UHFFFAOYSA-N
MW432.73 g/mol
LogP4.12
Rot. Bonds7

About ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624002) has the molecular formula C15H15BrClN3O3S and a molecular weight of 432.73 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624002
Molecular FormulaC15H15BrClN3O3S
Molecular Weight432.73 g/mol
Exact Mass430.97
IUPAC Nameethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(Cl)c(OC)c(Br)c2)n1
InChIInChI=1S/C15H15BrClN3O3S/c1-3-23-13(21)6-10-8-24-15(19-10)20-18-7-9-4-11(16)14(22-2)12(17)5-9/h4-5,7-8H,3,6H2,1-2H3,(H,19,20)
InChIKeyLKUUOMIIWLOVGP-UHFFFAOYSA-N
XLogP4.12
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.73
LogP ≤ 54.12
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'}

Analyze ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624545
methyl 2-[2-[(2Z)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110532323
ethyl 2-[2-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624566
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-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
ethyl 2-[2-[2-[(4-acetyloxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623731
ethyl 2-[2-[2-[(5-chloro-2-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
ethyl 2-[2-[2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623696
ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625372
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624045
ethyl 2-[2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624002) is ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(Cl)c(OC)c(Br)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is LKUUOMIIWLOVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O3S/c1-3-23-13(21)6-10-8-24-15(19-10)20-18-7-9-4-11(16)14(22-2)12(17)5-9/h4-5,7-8H,3,6H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 432.73 g/mol, XLogP of 4.12, 7 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-5-chloro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).