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

C23H26F3N5O2S — CID 44579007

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2ccc(CCN3CCCC3)cc2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H26F3N5O2S/c1-2-31-21(33)19(34-22(31)18(13-27)20(32)29-15-23(24,25)26)14-28-17-7-5-16(6-8-17)9-12-30-10-3-4-11-30/h5-8,14,28H,2-4,9-12,15H2,1H3,(H,29,32)/b19-14+,22-18-
InChIKeyPSZRHKVUKTZGRB-DWKLJOBNSA-N
MW493.56 g/mol
LogP1.77
Rot. Bonds8

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

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 44579007) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID44579007
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2ccc(CCN3CCCC3)cc2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H26F3N5O2S/c1-2-31-21(33)19(34-22(31)18(13-27)20(32)29-15-23(24,25)26)14-28-17-7-5-16(6-8-17)9-12-30-10-3-4-11-30/h5-8,14,28H,2-4,9-12,15H2,1H3,(H,29,32)/b19-14+,22-18-
InChIKeyPSZRHKVUKTZGRB-DWKLJOBNSA-N
XLogP1.77
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 44579007) is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2ccc(CCN3CCCC3)cc2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PSZRHKVUKTZGRB-DWKLJOBNSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-2-31-21(33)19(34-22(31)18(13-27)20(32)29-15-23(24,25)26)14-28-17-7-5-16(6-8-17)9-12-30-10-3-4-11-30/h5-8,14,28H,2-4,9-12,15H2,1H3,(H,29,32)/b19-14+,22-18-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 493.56 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 44579007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).