methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate

C18H14BrN3O2S — CID 110531487

IUPACmethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C\c2ccccc2Br)nc1-c1ccccc1
InChIInChI=1S/C18H14BrN3O2S/c1-24-17(23)16-15(12-7-3-2-4-8-12)21-18(25-16)22-20-11-13-9-5-6-10-14(13)19/h2-11H,1H3,(H,21,22)/b20-11-
InChIKeyZULJDERQASQGNL-JAIQZWGSSA-N
MW416.30 g/mol
LogP4.81
Rot. Bonds5

About methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate

methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 110531487) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID110531487
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Namemethyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N/N=C\c2ccccc2Br)nc1-c1ccccc1
InChIInChI=1S/C18H14BrN3O2S/c1-24-17(23)16-15(12-7-3-2-4-8-12)21-18(25-16)22-20-11-13-9-5-6-10-14(13)19/h2-11H,1H3,(H,21,22)/b20-11-
InChIKeyZULJDERQASQGNL-JAIQZWGSSA-N
XLogP4.81
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110532642
methyl 2-[(2Z)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110534591
methyl 2-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110533491
methyl 2-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110531033
methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781642
methyl 2-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781617
methyl 2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110529867
methyl 2-[(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110530970
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 96886431
methyl 2-[(2Z)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110536252
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
methyl 2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110532559

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 110531487) is methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N/N=C\c2ccccc2Br)nc1-c1ccccc1.
What is the InChIKey of methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZULJDERQASQGNL-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-24-17(23)16-15(12-7-3-2-4-8-12)21-18(25-16)22-20-11-13-9-5-6-10-14(13)19/h2-11H,1H3,(H,21,22)/b20-11-.
What are the key properties of methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 416.30 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110531487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).