N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide

C22H24N6O3S — CID 58796438

IUPACN-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)C(C)C)c2)s/c1=C(/C#N)C(=O)NCC#N
InChIInChI=1S/C22H24N6O3S/c1-5-28-21(31)18(32-22(28)17(12-24)19(29)25-10-9-23)13-26-15-7-6-8-16(11-15)27(4)20(30)14(2)3/h6-8,11,13-14,26H,5,10H2,1-4H3,(H,25,29)/b18-13+,22-17-
InChIKeyWIYUIEUBMFLZRZ-NXNKHYCMSA-N
MW452.54 g/mol
LogP0.71
Rot. Bonds7

About N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide

N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide (PubChem CID 58796438) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide
PubChem CID58796438
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC NameN-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)C(C)C)c2)s/c1=C(/C#N)C(=O)NCC#N
InChIInChI=1S/C22H24N6O3S/c1-5-28-21(31)18(32-22(28)17(12-24)19(29)25-10-9-23)13-26-15-7-6-8-16(11-15)27(4)20(30)14(2)3/h6-8,11,13-14,26H,5,10H2,1-4H3,(H,25,29)/b18-13+,22-17-
InChIKeyWIYUIEUBMFLZRZ-NXNKHYCMSA-N
XLogP0.71
TPSA131.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide with MolForge

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Related Compounds

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
CID 58796027
2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
CID 71210728
(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
CID 58796653
(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-5-[[3-(hydroxymethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 58796280
2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 72530032
2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 70918551
(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-5-[[3-[[2-(N-methylanilino)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 58796199
2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 72530124
2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-ethylacetamide
CID 76841542
N-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-2-methylpropanamide
CID 58795928
(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58796574
(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795844

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide (CID 58796438) is N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide is CCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)C(C)C)c2)s/c1=C(/C#N)C(=O)NCC#N.
What is the InChIKey of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide?
The InChIKey is WIYUIEUBMFLZRZ-NXNKHYCMSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-5-28-21(31)18(32-22(28)17(12-24)19(29)25-10-9-23)13-26-15-7-6-8-16(11-15)27(4)20(30)14(2)3/h6-8,11,13-14,26H,5,10H2,1-4H3,(H,25,29)/b18-13+,22-17-.
What are the key properties of N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide?
N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide has a molecular weight of 452.54 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-[(2Z)-2-[1-cyano-2-(cyanomethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 58796438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).