methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate

C21H16FN3O6S — CID 172925631

IUPACmethyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(-c3cc(C(=O)OC)ccc3F)c2O)NC1=O
InChIInChI=1S/C21H16FN3O6S/c1-30-17(26)9-16-19(28)24-21(32-16)25-23-10-12-4-3-5-13(18(12)27)14-8-11(20(29)31-2)6-7-15(14)22/h3-10,27H,1-2H3,(H,24,25,28)/b16-9+,23-10?
InChIKeyVEILGXBXEZLJFM-JRYOGKSWSA-N
MW457.44 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate

methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate (PubChem CID 172925631) has the molecular formula C21H16FN3O6S and a molecular weight of 457.44 g/mol. Its IUPAC name is methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate
PubChem CID172925631
Molecular FormulaC21H16FN3O6S
Molecular Weight457.44 g/mol
Exact Mass457.07
IUPAC Namemethyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(-c3cc(C(=O)OC)ccc3F)c2O)NC1=O
InChIInChI=1S/C21H16FN3O6S/c1-30-17(26)9-16-19(28)24-21(32-16)25-23-10-12-4-3-5-13(18(12)27)14-8-11(20(29)31-2)6-7-15(14)22/h3-10,27H,1-2H3,(H,24,25,28)/b16-9+,23-10?
InChIKeyVEILGXBXEZLJFM-JRYOGKSWSA-N
XLogP2.59
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(5-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924548
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-[(5-bromo-2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172983457
methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
CID 172927227
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-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-2-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927129
methyl (2E)-2-[(2Z)-2-[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926834
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-bromo-5-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924397
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate (CID 172925631) is methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate is COC(=O)/C=C1/S/C(=N\N=Cc2cccc(-c3cc(C(=O)OC)ccc3F)c2O)NC1=O.
What is the InChIKey of methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate?
The InChIKey is VEILGXBXEZLJFM-JRYOGKSWSA-N. The full InChI is InChI=1S/C21H16FN3O6S/c1-30-17(26)9-16-19(28)24-21(32-16)25-23-10-12-4-3-5-13(18(12)27)14-8-11(20(29)31-2)6-7-15(14)22/h3-10,27H,1-2H3,(H,24,25,28)/b16-9+,23-10?.
What are the key properties of methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate?
methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate has a molecular weight of 457.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[2-hydroxy-3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoate is sourced from PubChem (CID 172925631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).