3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide

C15H21N3OS — CID 136713434

IUPAC3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide
SMILESCCNC(=O)CC/N=C1/NC(Cc2ccccc2)CS1
InChIInChI=1S/C15H21N3OS/c1-2-16-14(19)8-9-17-15-18-13(11-20-15)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,19)(H,17,18)
InChIKeyOSOPSOUWJVPUCA-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.82
Rot. Bonds6

About 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide

3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide (PubChem CID 136713434) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide
PubChem CID136713434
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide
SMILESCCNC(=O)CC/N=C1/NC(Cc2ccccc2)CS1
InChIInChI=1S/C15H21N3OS/c1-2-16-14(19)8-9-17-15-18-13(11-20-15)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,19)(H,17,18)
InChIKeyOSOPSOUWJVPUCA-UHFFFAOYSA-N
XLogP1.82
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
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 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide?
The IUPAC name of 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide (CID 136713434) is 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide.
What is the SMILES notation for 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide?
The canonical SMILES for 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide is CCNC(=O)CC/N=C1/NC(Cc2ccccc2)CS1.
What is the InChIKey of 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide?
The InChIKey is OSOPSOUWJVPUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-2-16-14(19)8-9-17-15-18-13(11-20-15)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide?
3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide has a molecular weight of 291.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide is sourced from PubChem (CID 136713434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).