(2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide

C23H25N3O6S — CID 167847341

IUPAC(2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide
SMILESCOCCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C23H25N3O6S/c1-29-8-3-7-26-22(28)20(11-15-5-6-18-19(10-15)32-14-31-18)33-23(26)17(12-24)21(27)25-13-16-4-2-9-30-16/h5-6,10-11,16H,2-4,7-9,13-14H2,1H3,(H,25,27)/b20-11-,23-17+
InChIKeyAGNQHOWNBOGAAM-DZFISRLUSA-N
MW471.54 g/mol
LogP0.47
Rot. Bonds8

About (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide

(2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 167847341) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide
PubChem CID167847341
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name(2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide
SMILESCOCCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C23H25N3O6S/c1-29-8-3-7-26-22(28)20(11-15-5-6-18-19(10-15)32-14-31-18)33-23(26)17(12-24)21(27)25-13-16-4-2-9-30-16/h5-6,10-11,16H,2-4,7-9,13-14H2,1H3,(H,25,27)/b20-11-,23-17+
InChIKeyAGNQHOWNBOGAAM-DZFISRLUSA-N
XLogP0.47
TPSA111.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

(2Z)-2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyethyl)acetamide
CID 91896991
(2E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-2-[(5Z)-4-oxo-3-phenyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 6598580
(2Z)-2-cyano-N-cyclopropyl-2-[(5E)-5-(furan-2-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 2542417
2-cyano-2-[5-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-N-(oxolan-2-ylmethyl)acetamide
CID 4675715
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methoxypropyl)acetamide
CID 2374787
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2387469
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 5223497
N-(3-methoxypropyl)-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7013045
N-(3-methoxypropyl)-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7013044
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide (CID 167847341) is (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide is COCCCn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C(\C#N)C(=O)NCC1CCCO1.
What is the InChIKey of (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is AGNQHOWNBOGAAM-DZFISRLUSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-29-8-3-7-26-22(28)20(11-15-5-6-18-19(10-15)32-14-31-18)33-23(26)17(12-24)21(27)25-13-16-4-2-9-30-16/h5-6,10-11,16H,2-4,7-9,13-14H2,1H3,(H,25,27)/b20-11-,23-17+.
What are the key properties of (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide?
(2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 471.54 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 167847341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).