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

C22H24F3N5O2S — CID 171354975

IUPAC(2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide
SMILESCCn1c(=O)/c(=C/Nc2cccc(CCN3CCCC3)c2)s/c1=C(\C#N)C(=O)NC(F)(F)F
InChIInChI=1S/C22H24F3N5O2S/c1-2-30-20(32)18(33-21(30)17(13-26)19(31)28-22(23,24)25)14-27-16-7-5-6-15(12-16)8-11-29-9-3-4-10-29/h5-7,12,14,27H,2-4,8-11H2,1H3,(H,28,31)/b18-14-,21-17+
InChIKeyJINUYEMGHKIEKW-ADDAYVOGSA-N
MW479.53 g/mol
LogP1.73
Rot. Bonds7

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

(2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide (PubChem CID 171354975) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide
PubChem CID171354975
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name(2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide
SMILESCCn1c(=O)/c(=C/Nc2cccc(CCN3CCCC3)c2)s/c1=C(\C#N)C(=O)NC(F)(F)F
InChIInChI=1S/C22H24F3N5O2S/c1-2-30-20(32)18(33-21(30)17(13-26)19(31)28-22(23,24)25)14-27-16-7-5-6-15(12-16)8-11-29-9-3-4-10-29/h5-7,12,14,27H,2-4,8-11H2,1H3,(H,28,31)/b18-14-,21-17+
InChIKeyJINUYEMGHKIEKW-ADDAYVOGSA-N
XLogP1.73
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide?
The IUPAC name of (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide (CID 171354975) is (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide is CCn1c(=O)/c(=C/Nc2cccc(CCN3CCCC3)c2)s/c1=C(\C#N)C(=O)NC(F)(F)F.
What is the InChIKey of (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide?
The InChIKey is JINUYEMGHKIEKW-ADDAYVOGSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-2-30-20(32)18(33-21(30)17(13-26)19(31)28-22(23,24)25)14-27-16-7-5-6-15(12-16)8-11-29-9-3-4-10-29/h5-7,12,14,27H,2-4,8-11H2,1H3,(H,28,31)/b18-14-,21-17+.
What are the key properties of (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide?
(2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide has a molecular weight of 479.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide is sourced from PubChem (CID 171354975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).