N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide

C13H11N3O2S — CID 140511238

IUPACN-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2cccc(C#C)c2)S1
InChIInChI=1S/C13H11N3O2S/c1-2-8-4-3-5-9(6-8)15-11(17)7-10-12(18)16-13(14)19-10/h1,3-6,10H,7H2,(H,15,17)(H2,14,16,18)
InChIKeyFQKYVCLOJHVEBP-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.16
Rot. Bonds3

About N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide

N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide (PubChem CID 140511238) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
PubChem CID140511238
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC NameN-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2cccc(C#C)c2)S1
InChIInChI=1S/C13H11N3O2S/c1-2-8-4-3-5-9(6-8)15-11(17)7-10-12(18)16-13(14)19-10/h1,3-6,10H,7H2,(H,15,17)(H2,14,16,18)
InChIKeyFQKYVCLOJHVEBP-UHFFFAOYSA-N
XLogP1.16
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 171128042
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55950050
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 138376642
N-(3-chloro-4-methoxyphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 137318984
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 138376647
N-(2,5-dichlorophenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 138376746
2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxyphenyl)acetamide
CID 7066089
N-(4,5-dimethylthiophen-2-yl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 175905532
methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 140511252
2-imino-5-phenacyl-1,3-thiazolidin-4-one
CID 138978177
2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1300512
N-(3-methylphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 51674371

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide (CID 140511238) is N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide is [H]/N=C1\NC(=O)C(CC(=O)Nc2cccc(C#C)c2)S1.
What is the InChIKey of N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
The InChIKey is FQKYVCLOJHVEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-2-8-4-3-5-9(6-8)15-11(17)7-10-12(18)16-13(14)19-10/h1,3-6,10H,7H2,(H,15,17)(H2,14,16,18).
What are the key properties of N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide?
N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide has a molecular weight of 273.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide is sourced from PubChem (CID 140511238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).