methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C19H23N5O3S — CID 172926974

IUPACmethyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(N3CCCN(C)CC3)cc2)NC1=O
InChIInChI=1S/C19H23N5O3S/c1-23-8-3-9-24(11-10-23)15-6-4-14(5-7-15)13-20-22-19-21-18(26)16(28-19)12-17(25)27-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,26)/b16-12+,20-13?
InChIKeyPINRARSRDOFPEI-NHNIICSESA-N
MW401.49 g/mol
LogP1.44
Rot. Bonds4

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

methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926974) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926974
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(N3CCCN(C)CC3)cc2)NC1=O
InChIInChI=1S/C19H23N5O3S/c1-23-8-3-9-24(11-10-23)15-6-4-14(5-7-15)13-20-22-19-21-18(26)16(28-19)12-17(25)27-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,26)/b16-12+,20-13?
InChIKeyPINRARSRDOFPEI-NHNIICSESA-N
XLogP1.44
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.44
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-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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methyl (2E)-2-[(2Z)-2-[(2-chloro-4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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methyl (2E)-2-[(2Z)-2-[[4-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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methyl (2E)-2-[(2Z)-4-oxo-2-[[3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172926775

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926974) is methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(N3CCCN(C)CC3)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is PINRARSRDOFPEI-NHNIICSESA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-23-8-3-9-24(11-10-23)15-6-4-14(5-7-15)13-20-22-19-21-18(26)16(28-19)12-17(25)27-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,26)/b16-12+,20-13?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 401.49 g/mol, XLogP of 1.44, 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-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).