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

C21H24N4O3S — CID 70918435

IUPAC2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(CCN3CCCC3)c2)c1=O
InChIInChI=1S/C21H24N4O3S/c1-2-25-19(26)18(29-20(25)17(13-22)21(27)28)14-23-16-7-5-6-15(12-16)8-11-24-9-3-4-10-24/h5-7,12,14,23H,2-4,8-11H2,1H3,(H,27,28)
InChIKeyCGIJQMLMENPNGQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.18
Rot. Bonds7

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

2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 70918435) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid
PubChem CID70918435
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(CCN3CCCC3)c2)c1=O
InChIInChI=1S/C21H24N4O3S/c1-2-25-19(26)18(29-20(25)17(13-22)21(27)28)14-23-16-7-5-6-15(12-16)8-11-24-9-3-4-10-24/h5-7,12,14,23H,2-4,8-11H2,1H3,(H,27,28)
InChIKeyCGIJQMLMENPNGQ-UHFFFAOYSA-N
XLogP1.18
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid?
The IUPAC name of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid (CID 70918435) is 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid.
What is the SMILES notation for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid?
The canonical SMILES for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid is CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(CCN3CCCC3)c2)c1=O.
What is the InChIKey of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid?
The InChIKey is CGIJQMLMENPNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-25-19(26)18(29-20(25)17(13-22)21(27)28)14-23-16-7-5-6-15(12-16)8-11-24-9-3-4-10-24/h5-7,12,14,23H,2-4,8-11H2,1H3,(H,27,28).
What are the key properties of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid?
2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 412.52 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 70918435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).