methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H22BrN3O5S — CID 172926492

IUPACmethyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(Br)c1OC1CCCC1
InChIInChI=1S/C20H22BrN3O5S/c1-3-28-15-9-12(8-14(21)18(15)29-13-6-4-5-7-13)11-22-24-20-23-19(26)16(30-20)10-17(25)27-2/h8-11,13H,3-7H2,1-2H3,(H,23,24,26)/b16-10+,22-11?
InChIKeyIGSXBOYAYXCVSV-DBBYTEAZSA-N
MW496.38 g/mol
LogP3.78
Rot. Bonds7

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

methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926492) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926492
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(Br)c1OC1CCCC1
InChIInChI=1S/C20H22BrN3O5S/c1-3-28-15-9-12(8-14(21)18(15)29-13-6-4-5-7-13)11-22-24-20-23-19(26)16(30-20)10-17(25)27-2/h8-11,13H,3-7H2,1-2H3,(H,23,24,26)/b16-10+,22-11?
InChIKeyIGSXBOYAYXCVSV-DBBYTEAZSA-N
XLogP3.78
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate
CID 172926511
methyl (2E)-2-[(2Z)-2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925673
methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921
methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926413
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] propanoate
CID 172926134
methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925513
2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 172925853
methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925840
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate
CID 172924454
[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172926919

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926492) is methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(Br)c1OC1CCCC1.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is IGSXBOYAYXCVSV-DBBYTEAZSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-3-28-15-9-12(8-14(21)18(15)29-13-6-4-5-7-13)11-22-24-20-23-19(26)16(30-20)10-17(25)27-2/h8-11,13H,3-7H2,1-2H3,(H,23,24,26)/b16-10+,22-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 496.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).