2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid

C18H18N4O4S — CID 71210728

IUPAC2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(N(C)C(C)=O)c2)c1=O
InChIInChI=1S/C18H18N4O4S/c1-4-22-16(24)15(27-17(22)14(9-19)18(25)26)10-20-12-6-5-7-13(8-12)21(3)11(2)23/h5-8,10,20H,4H2,1-3H3,(H,25,26)
InChIKeyNMBOLZQXDAHIKH-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.52
Rot. Bonds5

About 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid

2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid (PubChem CID 71210728) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid.

Molecular Properties

Compound Name2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
PubChem CID71210728
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
SMILESCCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(N(C)C(C)=O)c2)c1=O
InChIInChI=1S/C18H18N4O4S/c1-4-22-16(24)15(27-17(22)14(9-19)18(25)26)10-20-12-6-5-7-13(8-12)21(3)11(2)23/h5-8,10,20H,4H2,1-3H3,(H,25,26)
InChIKeyNMBOLZQXDAHIKH-UHFFFAOYSA-N
XLogP0.52
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?
The IUPAC name of 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid (CID 71210728) is 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid.
What is the SMILES notation for 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?
The canonical SMILES for 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid is CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(N(C)C(C)=O)c2)c1=O.
What is the InChIKey of 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?
The InChIKey is NMBOLZQXDAHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-4-22-16(24)15(27-17(22)14(9-19)18(25)26)10-20-12-6-5-7-13(8-12)21(3)11(2)23/h5-8,10,20H,4H2,1-3H3,(H,25,26).
What are the key properties of 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid?
2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid has a molecular weight of 386.43 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[acetyl(methyl)amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid is sourced from PubChem (CID 71210728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).