2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

About 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 90896852) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name	2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID	90896852
Molecular Formula	C15H14N6O2S
Molecular Weight	342.38 g/mol
Exact Mass	342.09
IUPAC Name	2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILES	CCn1c(=C(C#N)C(=O)NCC#N)sc(=Cc2nc[nH]c2C)c1=O
InChI	InChI=1S/C15H14N6O2S/c1-3-21-14(23)12(6-11-9(2)19-8-20-11)24-15(21)10(7-17)13(22)18-5-4-16/h6,8H,3,5H2,1-2H3,(H,18,22)(H,19,20)
InChIKey	NCMLEWQPRJJANR-UHFFFAOYSA-N
XLogP	-0.90
TPSA	127.36 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.38
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 90896852) is 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=C(C#N)C(=O)NCC#N)sc(=Cc2nc[nH]c2C)c1=O.

What is the InChIKey of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is NCMLEWQPRJJANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c1-3-21-14(23)12(6-11-9(2)19-8-20-11)24-15(21)10(7-17)13(22)18-5-4-16/h6,8H,3,5H2,1-2H3,(H,18,22)(H,19,20).

What are the key properties of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 342.38 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[(5-methyl-1H-imidazol-4-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 90896852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).