2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

About 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 72530032) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name	2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID	72530032
Molecular Formula	C26H25FN6O2S
Molecular Weight	504.59 g/mol
Exact Mass	504.17
IUPAC Name	2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILES	CCn1c(=C(C#N)C(=O)NCC#N)sc(=CNc2cccc(CCN(C)c3ccccc3F)c2)c1=O
InChI	InChI=1S/C26H25FN6O2S/c1-3-33-25(35)23(36-26(33)20(16-29)24(34)30-13-12-28)17-31-19-8-6-7-18(15-19)11-14-32(2)22-10-5-4-9-21(22)27/h4-10,15,17,31H,3,11,13-14H2,1-2H3,(H,30,34)
InChIKey	WBJBRPNTTQNMPM-UHFFFAOYSA-N
XLogP	1.91
TPSA	113.95 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 72530032) is 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=C(C#N)C(=O)NCC#N)sc(=CNc2cccc(CCN(C)c3ccccc3F)c2)c1=O.

What is the InChIKey of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is WBJBRPNTTQNMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-3-33-25(35)23(36-26(33)20(16-29)24(34)30-13-12-28)17-31-19-8-6-7-18(15-19)11-14-32(2)22-10-5-4-9-21(22)27/h4-10,15,17,31H,3,11,13-14H2,1-2H3,(H,30,34).

What are the key properties of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 504.59 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 72530032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).