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

C20H24N4O3S — CID 172924983

IUPACmethyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(CN3CCC(C)CC3)c2)NC1=O
InChIInChI=1S/C20H24N4O3S/c1-14-6-8-24(9-7-14)13-16-5-3-4-15(10-16)12-21-23-20-22-19(26)17(28-20)11-18(25)27-2/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,22,23,26)/b17-11+,21-12?
InChIKeyCOKDBZJVZOQHTO-OKEMKGOJSA-N
MW400.50 g/mol
LogP2.53
Rot. Bonds5

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

methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172924983) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172924983
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2cccc(CN3CCC(C)CC3)c2)NC1=O
InChIInChI=1S/C20H24N4O3S/c1-14-6-8-24(9-7-14)13-16-5-3-4-15(10-16)12-21-23-20-22-19(26)17(28-20)11-18(25)27-2/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,22,23,26)/b17-11+,21-12?
InChIKeyCOKDBZJVZOQHTO-OKEMKGOJSA-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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925073
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-[[2-(morpholin-4-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924795
methyl (2E)-2-[(2Z)-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925869
methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
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-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl (2E)-2-[(2Z)-2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926557
methyl (2E)-2-[(2Z)-2-[(3-butoxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924814
methyl (2E)-2-[(2Z)-2-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925356

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172924983) is methyl (2E)-2-[(2Z)-2-[[3-[(4-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-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2cccc(CN3CCC(C)CC3)c2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is COKDBZJVZOQHTO-OKEMKGOJSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-6-8-24(9-7-14)13-16-5-3-4-15(10-16)12-21-23-20-22-19(26)17(28-20)11-18(25)27-2/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,22,23,26)/b17-11+,21-12?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[3-[(4-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-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172924983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).