methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C14H11BrFN3O3S — CID 172927129

IUPACmethyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(CBr)cc2F)NC1=O
InChIInChI=1S/C14H11BrFN3O3S/c1-22-12(20)5-11-13(21)18-14(23-11)19-17-7-9-3-2-8(6-15)4-10(9)16/h2-5,7H,6H2,1H3,(H,18,19,21)/b11-5+,17-7?
InChIKeyGTXJFBGPHAYHDI-PACCEKKUSA-N
MW400.23 g/mol
LogP2.33
Rot. Bonds4

About methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927129) has the molecular formula C14H11BrFN3O3S and a molecular weight of 400.23 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172927129
Molecular FormulaC14H11BrFN3O3S
Molecular Weight400.23 g/mol
Exact Mass398.97
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(CBr)cc2F)NC1=O
InChIInChI=1S/C14H11BrFN3O3S/c1-22-12(20)5-11-13(21)18-14(23-11)19-17-7-9-3-2-8(6-15)4-10(9)16/h2-5,7H,6H2,1H3,(H,18,19,21)/b11-5+,17-7?
InChIKeyGTXJFBGPHAYHDI-PACCEKKUSA-N
XLogP2.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl (2E)-2-[(2Z)-2-[[4-(difluoromethoxy)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924708
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457
methyl (2E)-2-[(2Z)-2-[[2-[(3,4-difluorophenyl)methoxy]-4-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925066
methyl (2E)-2-[(2Z)-2-[(2-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
methyl (2E)-2-[(2Z)-2-[(4-fluoro-2-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924781
methyl (2E)-2-[(2Z)-2-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925481
methyl (2E)-2-[(2Z)-2-[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926834
2-fluoro-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 172927218
methyl (2E)-2-[(2Z)-2-[(2-fluoro-5-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924467
methyl (2E)-2-[(2Z)-2-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172927129) is methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(CBr)cc2F)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is GTXJFBGPHAYHDI-PACCEKKUSA-N. The full InChI is InChI=1S/C14H11BrFN3O3S/c1-22-12(20)5-11-13(21)18-14(23-11)19-17-7-9-3-2-8(6-15)4-10(9)16/h2-5,7H,6H2,1H3,(H,18,19,21)/b11-5+,17-7?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 400.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).