methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate

C15H12BrN3O5S — CID 172927227

IUPACmethyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(Br)c2C(=O)OC)NC1=O
InChIInChI=1S/C15H12BrN3O5S/c1-23-11(20)6-10-13(21)18-15(25-10)19-17-7-8-4-3-5-9(16)12(8)14(22)24-2/h3-7H,1-2H3,(H,18,19,21)/b10-6+,17-7?
InChIKeyTVFNHCMWENNLMI-ALMZZOETSA-N
MW426.25 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate

methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate (PubChem CID 172927227) has the molecular formula C15H12BrN3O5S and a molecular weight of 426.25 g/mol. Its IUPAC name is methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
PubChem CID172927227
Molecular FormulaC15H12BrN3O5S
Molecular Weight426.25 g/mol
Exact Mass424.97
IUPAC Namemethyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(Br)c2C(=O)OC)NC1=O
InChIInChI=1S/C15H12BrN3O5S/c1-23-11(20)6-10-13(21)18-15(25-10)19-17-7-8-4-3-5-9(16)12(8)14(22)24-2/h3-7H,1-2H3,(H,18,19,21)/b10-6+,17-7?
InChIKeyTVFNHCMWENNLMI-ALMZZOETSA-N
XLogP1.85
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 51.85
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 (2E)-2-[(2Z)-2-[(2,6-dibromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924528
methyl 2-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-6-nitrobenzoate
CID 172926727
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-fluoronaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926976
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-[[2-(difluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927099
methyl (2E)-2-[(2Z)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924395
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266
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-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927245

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate (CID 172927227) is methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate is COC(=O)/C=C1/S/C(=N\N=Cc2cccc(Br)c2C(=O)OC)NC1=O.
What is the InChIKey of methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate?
The InChIKey is TVFNHCMWENNLMI-ALMZZOETSA-N. The full InChI is InChI=1S/C15H12BrN3O5S/c1-23-11(20)6-10-13(21)18-15(25-10)19-17-7-8-4-3-5-9(16)12(8)14(22)24-2/h3-7H,1-2H3,(H,18,19,21)/b10-6+,17-7?.
What are the key properties of methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate?
methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate has a molecular weight of 426.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 172927227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).