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

C24H30N6O3S — CID 72530124

IUPAC2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCN(CCOC)CCc1cccc(NC=c2sc(=C(C#N)C(=O)NCC#N)n(CC)c2=O)c1
InChIInChI=1S/C24H30N6O3S/c1-4-29(13-14-33-3)12-9-18-7-6-8-19(15-18)28-17-21-23(32)30(5-2)24(34-21)20(16-26)22(31)27-11-10-25/h6-8,15,17,28H,4-5,9,11-14H2,1-3H3,(H,27,31)
InChIKeyOJCRKZMDEFZOEH-UHFFFAOYSA-N
MW482.61 g/mol
LogP0.60
Rot. Bonds12

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

2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 72530124) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID72530124
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCN(CCOC)CCc1cccc(NC=c2sc(=C(C#N)C(=O)NCC#N)n(CC)c2=O)c1
InChIInChI=1S/C24H30N6O3S/c1-4-29(13-14-33-3)12-9-18-7-6-8-19(15-18)28-17-21-23(32)30(5-2)24(34-21)20(16-26)22(31)27-11-10-25/h6-8,15,17,28H,4-5,9,11-14H2,1-3H3,(H,27,31)
InChIKeyOJCRKZMDEFZOEH-UHFFFAOYSA-N
XLogP0.60
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]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-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 72530124) is 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]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-[ethyl(2-methoxyethyl)amino]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-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCN(CCOC)CCc1cccc(NC=c2sc(=C(C#N)C(=O)NCC#N)n(CC)c2=O)c1.
What is the InChIKey of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is OJCRKZMDEFZOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-4-29(13-14-33-3)12-9-18-7-6-8-19(15-18)28-17-21-23(32)30(5-2)24(34-21)20(16-26)22(31)27-11-10-25/h6-8,15,17,28H,4-5,9,11-14H2,1-3H3,(H,27,31).
What are the key properties of 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 482.61 g/mol, XLogP of 0.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 72530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).