methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C16H14FN5O3S — CID 172927178

IUPACmethyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(F)ccc(C#N)c2N(C)C)NC1=O
InChIInChI=1S/C16H14FN5O3S/c1-22(2)14-9(7-18)4-5-11(17)10(14)8-19-21-16-20-15(24)12(26-16)6-13(23)25-3/h4-6,8H,1-3H3,(H,20,21,24)/b12-6+,19-8?
InChIKeyQEKBSDZCXKORMP-MOIDRVSESA-N
MW375.39 g/mol
LogP1.37
Rot. Bonds4

About methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172927178) has the molecular formula C16H14FN5O3S and a molecular weight of 375.39 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172927178
Molecular FormulaC16H14FN5O3S
Molecular Weight375.39 g/mol
Exact Mass375.08
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2c(F)ccc(C#N)c2N(C)C)NC1=O
InChIInChI=1S/C16H14FN5O3S/c1-22(2)14-9(7-18)4-5-11(17)10(14)8-19-21-16-20-15(24)12(26-16)6-13(23)25-3/h4-6,8H,1-3H3,(H,20,21,24)/b12-6+,19-8?
InChIKeyQEKBSDZCXKORMP-MOIDRVSESA-N
XLogP1.37
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172927178) is methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2c(F)ccc(C#N)c2N(C)C)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is QEKBSDZCXKORMP-MOIDRVSESA-N. The full InChI is InChI=1S/C16H14FN5O3S/c1-22(2)14-9(7-18)4-5-11(17)10(14)8-19-21-16-20-15(24)12(26-16)6-13(23)25-3/h4-6,8H,1-3H3,(H,20,21,24)/b12-6+,19-8?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[3-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 375.39 g/mol, XLogP of 1.37, 4 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-cyano-2-(dimethylamino)-6-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172927178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).