2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

C19H22N4O4S — CID 71210724

IUPAC2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(OCCN(C)C)c2)c1=O
InChIInChI=1S/C19H22N4O4S/c1-4-23-17(24)16(28-18(23)15(11-20)19(25)26)12-21-13-6-5-7-14(10-13)27-9-8-22(2)3/h5-7,10,12,21H,4,8-9H2,1-3H3,(H,25,26)
InChIKeyTZDVAWKZDKMGIB-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.48
Rot. Bonds8

About 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 71210724) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
PubChem CID71210724
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(OCCN(C)C)c2)c1=O
InChIInChI=1S/C19H22N4O4S/c1-4-23-17(24)16(28-18(23)15(11-20)19(25)26)12-21-13-6-5-7-14(10-13)27-9-8-22(2)3/h5-7,10,12,21H,4,8-9H2,1-3H3,(H,25,26)
InChIKeyTZDVAWKZDKMGIB-UHFFFAOYSA-N
XLogP0.48
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The IUPAC name of 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 71210724) is 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.
What is the SMILES notation for 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The canonical SMILES for 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(OCCN(C)C)c2)c1=O.
What is the InChIKey of 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The InChIKey is TZDVAWKZDKMGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-23-17(24)16(28-18(23)15(11-20)19(25)26)12-21-13-6-5-7-14(10-13)27-9-8-22(2)3/h5-7,10,12,21H,4,8-9H2,1-3H3,(H,25,26).
What are the key properties of 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 402.48 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 71210724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).