2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide

C29H35N3O5S — CID 3881168

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C29H35N3O5S/c1-4-37-24-13-9-8-12-22(24)31-29-32(17-16-20-10-6-5-7-11-20)28(34)26(38-29)19-27(33)30-23-15-14-21(35-2)18-25(23)36-3/h8-10,12-15,18,26H,4-7,11,16-17,19H2,1-3H3,(H,30,33)/b31-29-
InChIKeyTZKJBEKVGWESCA-YCNYHXFESA-N
MW537.68 g/mol
LogP5.95
Rot. Bonds11

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 3881168) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID3881168
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C29H35N3O5S/c1-4-37-24-13-9-8-12-22(24)31-29-32(17-16-20-10-6-5-7-11-20)28(34)26(38-29)19-27(33)30-23-15-14-21(35-2)18-25(23)36-3/h8-10,12-15,18,26H,4-7,11,16-17,19H2,1-3H3,(H,30,33)/b31-29-
InChIKeyTZKJBEKVGWESCA-YCNYHXFESA-N
XLogP5.95
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide (CID 3881168) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide is CCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1CCC1=CCCCC1.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is TZKJBEKVGWESCA-YCNYHXFESA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-4-37-24-13-9-8-12-22(24)31-29-32(17-16-20-10-6-5-7-11-20)28(34)26(38-29)19-27(33)30-23-15-14-21(35-2)18-25(23)36-3/h8-10,12-15,18,26H,4-7,11,16-17,19H2,1-3H3,(H,30,33)/b31-29-.
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 537.68 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3881168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).