2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C28H29F3N6O3S — CID 70918551

IUPAC2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(N(C)C(=O)CN(C)c3cccc(C)c3)c2)c1=O
InChIInChI=1S/C28H29F3N6O3S/c1-5-37-26(40)23(41-27(37)22(14-32)25(39)34-17-28(29,30)31)15-33-19-9-7-11-21(13-19)36(4)24(38)16-35(3)20-10-6-8-18(2)12-20/h6-13,15,33H,5,16-17H2,1-4H3,(H,34,39)
InChIKeyXONZYGLJPUHJQE-UHFFFAOYSA-N
MW586.64 g/mol
LogP2.54
Rot. Bonds9

About 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 70918551) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID70918551
Molecular FormulaC28H29F3N6O3S
Molecular Weight586.64 g/mol
Exact Mass586.20
IUPAC Name2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(N(C)C(=O)CN(C)c3cccc(C)c3)c2)c1=O
InChIInChI=1S/C28H29F3N6O3S/c1-5-37-26(40)23(41-27(37)22(14-32)25(39)34-17-28(29,30)31)15-33-19-9-7-11-21(13-19)36(4)24(38)16-35(3)20-10-6-8-18(2)12-20/h6-13,15,33H,5,16-17H2,1-4H3,(H,34,39)
InChIKeyXONZYGLJPUHJQE-UHFFFAOYSA-N
XLogP2.54
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 52.54
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-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 70918551) is 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(N(C)C(=O)CN(C)c3cccc(C)c3)c2)c1=O.
What is the InChIKey of 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XONZYGLJPUHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S/c1-5-37-26(40)23(41-27(37)22(14-32)25(39)34-17-28(29,30)31)15-33-19-9-7-11-21(13-19)36(4)24(38)16-35(3)20-10-6-8-18(2)12-20/h6-13,15,33H,5,16-17H2,1-4H3,(H,34,39).
What are the key properties of 2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
2-cyano-2-[5-[[3-[[2-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 586.64 g/mol, XLogP of 2.54, 9 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-(N,3-dimethylanilino)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 70918551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).