(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C19H22F2N6O3S — CID 58795865

IUPAC(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NCCOC)n2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C19H22F2N6O3S/c1-3-27-18(29)13(31-19(27)12(9-22)17(28)25-11-14(20)21)10-24-16-6-4-5-15(26-16)23-7-8-30-2/h4-6,10,14H,3,7-8,11H2,1-2H3,(H,25,28)(H2,23,24,26)/b13-10+,19-12-
InChIKeyVZJUKCSWLWKXMY-ZTGHOBAFSA-N
MW452.49 g/mol
LogP0.29
Rot. Bonds10

About (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 58795865) has the molecular formula C19H22F2N6O3S and a molecular weight of 452.49 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]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-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID58795865
Molecular FormulaC19H22F2N6O3S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NCCOC)n2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C19H22F2N6O3S/c1-3-27-18(29)13(31-19(27)12(9-22)17(28)25-11-14(20)21)10-24-16-6-4-5-15(26-16)23-7-8-30-2/h4-6,10,14H,3,7-8,11H2,1-2H3,(H,25,28)(H2,23,24,26)/b13-10+,19-12-
InChIKeyVZJUKCSWLWKXMY-ZTGHOBAFSA-N
XLogP0.29
TPSA121.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]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-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 58795865) is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]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-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]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-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C\Nc2cccc(NCCOC)n2)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-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is VZJUKCSWLWKXMY-ZTGHOBAFSA-N. The full InChI is InChI=1S/C19H22F2N6O3S/c1-3-27-18(29)13(31-19(27)12(9-22)17(28)25-11-14(20)21)10-24-16-6-4-5-15(26-16)23-7-8-30-2/h4-6,10,14H,3,7-8,11H2,1-2H3,(H,25,28)(H2,23,24,26)/b13-10+,19-12-.
What are the key properties of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 452.49 g/mol, XLogP of 0.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 58795865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).