N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide

C13H14N2O2S — CID 71751382

IUPACN-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide
SMILES[2H]c1c([2H])c([2H])c(C(=O)CN2CCS/C2=N\C(C)=O)c([2H])c1[2H]
InChIInChI=1S/C13H14N2O2S/c1-10(16)14-13-15(7-8-18-13)9-12(17)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/b14-13-/i2D,3D,4D,5D,6D
InChIKeyKSMULDOXJNPNBD-MBXGJJEJSA-N
MW267.36 g/mol
LogP1.82
Rot. Bonds3

About N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide

N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 71751382) has the molecular formula C13H14N2O2S and a molecular weight of 267.36 g/mol. Its IUPAC name is N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID71751382
Molecular FormulaC13H14N2O2S
Molecular Weight267.36 g/mol
Exact Mass267.11
IUPAC NameN-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide
SMILES[2H]c1c([2H])c([2H])c(C(=O)CN2CCS/C2=N\C(C)=O)c([2H])c1[2H]
InChIInChI=1S/C13H14N2O2S/c1-10(16)14-13-15(7-8-18-13)9-12(17)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/b14-13-/i2D,3D,4D,5D,6D
InChIKeyKSMULDOXJNPNBD-MBXGJJEJSA-N
XLogP1.82
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide (CID 71751382) is N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide is [2H]c1c([2H])c([2H])c(C(=O)CN2CCS/C2=N\C(C)=O)c([2H])c1[2H].
What is the InChIKey of N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is KSMULDOXJNPNBD-MBXGJJEJSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-10(16)14-13-15(7-8-18-13)9-12(17)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/b14-13-/i2D,3D,4D,5D,6D.
What are the key properties of N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide?
N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 267.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 71751382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).