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

C20H24N4O3S — CID 172925073

IUPACmethyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(CN3CCCC(C)C3)cc2)NC1=O
InChIInChI=1S/C20H24N4O3S/c1-14-4-3-9-24(12-14)13-16-7-5-15(6-8-16)11-21-23-20-22-19(26)17(28-20)10-18(25)27-2/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyDRESPAREODWKMT-FVMKLKLVSA-N
MW400.50 g/mol
LogP2.53
Rot. Bonds5

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

methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925073) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925073
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc(CN3CCCC(C)C3)cc2)NC1=O
InChIInChI=1S/C20H24N4O3S/c1-14-4-3-9-24(12-14)13-16-7-5-15(6-8-16)11-21-23-20-22-19(26)17(28-20)10-18(25)27-2/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H,22,23,26)/b17-10+,21-11?
InChIKeyDRESPAREODWKMT-FVMKLKLVSA-N
XLogP2.53
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924983
methyl (2E)-2-[(2Z)-4-oxo-2-[[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172927252
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
methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783
4-[(E)-methoxyiminomethyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 60556216
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
3-[3-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]benzoic acid
CID 172926922
methyl (2E)-2-[(2Z)-2-[(3-butoxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924814
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] propanoate
CID 172926134
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926492

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925073) is methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc(CN3CCCC(C)C3)cc2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is DRESPAREODWKMT-FVMKLKLVSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-4-3-9-24(12-14)13-16-7-5-15(6-8-16)11-21-23-20-22-19(26)17(28-20)10-18(25)27-2/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3,(H,22,23,26)/b17-10+,21-11?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 400.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).