(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

About (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 58796653) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name	(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID	58796653
Molecular Formula	C22H24N6O2S2
Molecular Weight	468.61 g/mol
Exact Mass	468.14
IUPAC Name	(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILES	CCn1c(=O)/c(=C\Nc2cccc(CN3CCSCC3)c2)s/c1=C(/C#N)C(=O)NCC#N
InChI	InChI=1S/C22H24N6O2S2/c1-2-28-21(30)19(32-22(28)18(13-24)20(29)25-7-6-23)14-26-17-5-3-4-16(12-17)15-27-8-10-31-11-9-27/h3-5,12,14,26H,2,7-11,15H2,1H3,(H,25,29)/b19-14+,22-18-
InChIKey	OIAZFNMVTDNNIZ-DWKLJOBNSA-N
XLogP	0.64
TPSA	113.95 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 58796653) is (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C\Nc2cccc(CN3CCSCC3)c2)s/c1=C(/C#N)C(=O)NCC#N.

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

The InChIKey is OIAZFNMVTDNNIZ-DWKLJOBNSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-2-28-21(30)19(32-22(28)18(13-24)20(29)25-7-6-23)14-26-17-5-3-4-16(12-17)15-27-8-10-31-11-9-27/h3-5,12,14,26H,2,7-11,15H2,1H3,(H,25,29)/b19-14+,22-18-.

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

(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 468.61 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(thiomorpholin-4-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 58796653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).