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

C21H23N5O3S — CID 44579005

IUPAC(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide
SMILESC#CNC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(OCCN(C)C)cc2)c(=O)n1CC
InChIInChI=1S/C21H23N5O3S/c1-5-23-19(27)17(13-22)21-26(6-2)20(28)18(30-21)14-24-15-7-9-16(10-8-15)29-12-11-25(3)4/h1,7-10,14,24H,6,11-12H2,2-4H3,(H,23,27)/b18-14+,21-17-
InChIKeyKCJLPAPNPPTIHO-XBJGNNPPSA-N
MW425.51 g/mol
LogP0.10
Rot. Bonds8

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

(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide (PubChem CID 44579005) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide
PubChem CID44579005
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide
SMILESC#CNC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(OCCN(C)C)cc2)c(=O)n1CC
InChIInChI=1S/C21H23N5O3S/c1-5-23-19(27)17(13-22)21-26(6-2)20(28)18(30-21)14-24-15-7-9-16(10-8-15)29-12-11-25(3)4/h1,7-10,14,24H,6,11-12H2,2-4H3,(H,23,27)/b18-14+,21-17-
InChIKeyKCJLPAPNPPTIHO-XBJGNNPPSA-N
XLogP0.10
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2,2-difluoroethyl)-2-(5-((4-(2-(dimethylamino)ethoxy)phenylamino)methylene)-3-ethyl-4-oxothiazolidin-2-ylidene)acetamide
CID 44579006
Propyl 2-cyano-2-(3-ethyl-5-((4-hydroxyphenylamino)methylene)-4-oxothiazolidin-2-ylidene)acetate
CID 44579148
4-amino-3-(4-ethoxyphenyl)-N-(2-oxolanylmethyl)-2-sulfanylidene-5-thiazolecarboxamide
CID 2938449
(2E)-2-cyano-3-[(4-ethoxyphenyl)amino]-3-(methylthio)acrylamide
CID 3240466
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(ethylamino)-3-methylsulfanylprop-2-enamide
CID 101908659
(E)-2-cyano-N-(4-ethoxyphenyl)-3-methylsulfanyl-3-(prop-2-enylamino)prop-2-enamide
CID 101908660
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(methylamino)-3-methylsulfanylprop-2-enamide
CID 145990348
5-Methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-one
CID 71543196
(E)-3-anilino-2-cyano-N-(4-ethoxyphenyl)-3-methylsulfanylprop-2-enamide
CID 101908661
2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 2354682
(E)-2-cyano-N-cyclohexyl-3-((2-ethoxyphenyl)amino)acrylamide
CID 7459703
2-(3-cyano-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 132364848

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide (CID 44579005) is (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide is C#CNC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(OCCN(C)C)cc2)c(=O)n1CC.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide?
The InChIKey is KCJLPAPNPPTIHO-XBJGNNPPSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-5-23-19(27)17(13-22)21-26(6-2)20(28)18(30-21)14-24-15-7-9-16(10-8-15)29-12-11-25(3)4/h1,7-10,14,24H,6,11-12H2,2-4H3,(H,23,27)/b18-14+,21-17-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide?
(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide has a molecular weight of 425.51 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethynylacetamide is sourced from PubChem (CID 44579005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).