(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C20H23F2N5O3S — CID 58796245

IUPAC(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NCCOC)c2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C20H23F2N5O3S/c1-3-27-19(29)16(31-20(27)15(10-23)18(28)26-12-17(21)22)11-25-14-6-4-5-13(9-14)24-7-8-30-2/h4-6,9,11,17,24-25H,3,7-8,12H2,1-2H3,(H,26,28)/b16-11+,20-15-
InChIKeyJPYWKMNHAJOUCN-RVLYAWOPSA-N
MW451.50 g/mol
LogP0.89
Rot. Bonds10

About (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 58796245) has the molecular formula C20H23F2N5O3S and a molecular weight of 451.50 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID58796245
Molecular FormulaC20H23F2N5O3S
Molecular Weight451.50 g/mol
Exact Mass451.15
IUPAC Name(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NCCOC)c2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C20H23F2N5O3S/c1-3-27-19(29)16(31-20(27)15(10-23)18(28)26-12-17(21)22)11-25-14-6-4-5-13(9-14)24-7-8-30-2/h4-6,9,11,17,24-25H,3,7-8,12H2,1-2H3,(H,26,28)/b16-11+,20-15-
InChIKeyJPYWKMNHAJOUCN-RVLYAWOPSA-N
XLogP0.89
TPSA108.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 58796245) is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C\Nc2cccc(NCCOC)c2)s/c1=C(/C#N)C(=O)NCC(F)F.
What is the InChIKey of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is JPYWKMNHAJOUCN-RVLYAWOPSA-N. The full InChI is InChI=1S/C20H23F2N5O3S/c1-3-27-19(29)16(31-20(27)15(10-23)18(28)26-12-17(21)22)11-25-14-6-4-5-13(9-14)24-7-8-30-2/h4-6,9,11,17,24-25H,3,7-8,12H2,1-2H3,(H,26,28)/b16-11+,20-15-.
What are the key properties of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 451.50 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 58796245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).