ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C14H13Br2N3O3S — CID 136919706

IUPACethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C\c2cc(Br)c(O)c(Br)c2)nc1C
InChIInChI=1S/C14H13Br2N3O3S/c1-3-22-13(21)12-7(2)18-14(23-12)19-17-6-8-4-9(15)11(20)10(16)5-8/h4-6,20H,3H2,1-2H3,(H,18,19)/b17-6-
InChIKeyOBIZIVMPEIPGAU-FMQZQXMHSA-N
MW463.15 g/mol
LogP4.30
Rot. Bonds5

About ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 136919706) has the molecular formula C14H13Br2N3O3S and a molecular weight of 463.15 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID136919706
Molecular FormulaC14H13Br2N3O3S
Molecular Weight463.15 g/mol
Exact Mass460.90
IUPAC Nameethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C\c2cc(Br)c(O)c(Br)c2)nc1C
InChIInChI=1S/C14H13Br2N3O3S/c1-3-22-13(21)12-7(2)18-14(23-12)19-17-6-8-4-9(15)11(20)10(16)5-8/h4-6,20H,3H2,1-2H3,(H,18,19)/b17-6-
InChIKeyOBIZIVMPEIPGAU-FMQZQXMHSA-N
XLogP4.30
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.15
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851
ethyl 2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 137054747
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
ethyl 2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40548236
ethyl 4-methyl-2-[(2Z)-2-[(3-propoxyphenyl)methylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 27275305
ethyl 2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110533597
ethyl 2-[(2E)-2-[[5-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 135592307
ethyl 2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40573895
ethyl 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 136733439
methyl 2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 136926687
ethyl 4-methyl-2-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 5398827
ethyl 2-[2-[[(1S)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 729207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 136919706) is ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C\c2cc(Br)c(O)c(Br)c2)nc1C.
What is the InChIKey of ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OBIZIVMPEIPGAU-FMQZQXMHSA-N. The full InChI is InChI=1S/C14H13Br2N3O3S/c1-3-22-13(21)12-7(2)18-14(23-12)19-17-6-8-4-9(15)11(20)10(16)5-8/h4-6,20H,3H2,1-2H3,(H,18,19)/b17-6-.
What are the key properties of ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 463.15 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 136919706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).