methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

C19H22N2O3S — CID 3441467

IUPACmethyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOC(=O)C=C1S/C(=N\C2CCCCC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H22N2O3S/c1-24-17(22)12-16-18(23)21(13-14-8-4-2-5-9-14)19(25-16)20-15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3/b16-12?,20-19-
InChIKeyKYYJRBNECLYFTF-YLAOECNLSA-N
MW358.46 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 3441467) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID3441467
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOC(=O)C=C1S/C(=N\C2CCCCC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H22N2O3S/c1-24-17(22)12-16-18(23)21(13-14-8-4-2-5-9-14)19(25-16)20-15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3/b16-12?,20-19-
InChIKeyKYYJRBNECLYFTF-YLAOECNLSA-N
XLogP3.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (CID 3441467) is methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is COC(=O)C=C1S/C(=N\C2CCCCC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is KYYJRBNECLYFTF-YLAOECNLSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-24-17(22)12-16-18(23)21(13-14-8-4-2-5-9-14)19(25-16)20-15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3/b16-12?,20-19-.
What are the key properties of methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 358.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 3441467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).