3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide

C14H13N3O3S — CID 82179048

IUPAC3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
SMILESN#CCc1cccc(C(=O)NCCN2C(=O)CSC2=O)c1
InChIInChI=1S/C14H13N3O3S/c15-5-4-10-2-1-3-11(8-10)13(19)16-6-7-17-12(18)9-21-14(17)20/h1-3,8H,4,6-7,9H2,(H,16,19)
InChIKeyKPEVVOKZKBLCEM-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.18
Rot. Bonds5

About 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide

3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide (PubChem CID 82179048) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
PubChem CID82179048
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
SMILESN#CCc1cccc(C(=O)NCCN2C(=O)CSC2=O)c1
InChIInChI=1S/C14H13N3O3S/c15-5-4-10-2-1-3-11(8-10)13(19)16-6-7-17-12(18)9-21-14(17)20/h1-3,8H,4,6-7,9H2,(H,16,19)
InChIKeyKPEVVOKZKBLCEM-UHFFFAOYSA-N
XLogP1.18
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557110
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55835910
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methylbenzamide
CID 79467461
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
3-(cyanomethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 82179015
3-(cyanomethyl)benzohydrazide
CID 68715824
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
CID 47806814
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-methoxybenzamide
CID 60857890
3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-propylbenzamide
CID 4004507
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714452

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide?
The IUPAC name of 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide (CID 82179048) is 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide is N#CCc1cccc(C(=O)NCCN2C(=O)CSC2=O)c1.
What is the InChIKey of 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide?
The InChIKey is KPEVVOKZKBLCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c15-5-4-10-2-1-3-11(8-10)13(19)16-6-7-17-12(18)9-21-14(17)20/h1-3,8H,4,6-7,9H2,(H,16,19).
What are the key properties of 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide?
3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide has a molecular weight of 303.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide is sourced from PubChem (CID 82179048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).