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

C21H25F2N5O3S — CID 44579006

IUPAC(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2ccc(OCCN(C)C)cc2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C21H25F2N5O3S/c1-4-28-20(30)17(32-21(28)16(11-24)19(29)26-13-18(22)23)12-25-14-5-7-15(8-6-14)31-10-9-27(2)3/h5-8,12,18,25H,4,9-10,13H2,1-3H3,(H,26,29)/b17-12+,21-16-
InChIKeyYPPNNZHHZBVSQS-LRAWPCGGSA-N
MW465.53 g/mol
LogP0.78
Rot. Bonds10

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

(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 44579006) has the molecular formula C21H25F2N5O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID44579006
Molecular FormulaC21H25F2N5O3S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Name(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCn1c(=O)/c(=C\Nc2ccc(OCCN(C)C)cc2)s/c1=C(/C#N)C(=O)NCC(F)F
InChIInChI=1S/C21H25F2N5O3S/c1-4-28-20(30)17(32-21(28)16(11-24)19(29)26-13-18(22)23)12-25-14-5-7-15(8-6-14)31-10-9-27(2)3/h5-8,12,18,25H,4,9-10,13H2,1-3H3,(H,26,29)/b17-12+,21-16-
InChIKeyYPPNNZHHZBVSQS-LRAWPCGGSA-N
XLogP0.78
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 44579006) is (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C\Nc2ccc(OCCN(C)C)cc2)s/c1=C(/C#N)C(=O)NCC(F)F.
What is the InChIKey of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is YPPNNZHHZBVSQS-LRAWPCGGSA-N. The full InChI is InChI=1S/C21H25F2N5O3S/c1-4-28-20(30)17(32-21(28)16(11-24)19(29)26-13-18(22)23)12-25-14-5-7-15(8-6-14)31-10-9-27(2)3/h5-8,12,18,25H,4,9-10,13H2,1-3H3,(H,26,29)/b17-12+,21-16-.
What are the key properties of (2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 465.53 g/mol, XLogP of 0.78, 10 rotatable bonds, 2 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)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 44579006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).