2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

C26H27FN4O5S — CID 4218509

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C26H27FN4O5S/c1-36-22-15-20(31(34)35)11-12-21(22)29-24(32)16-23-25(33)30(14-13-17-5-3-2-4-6-17)26(37-23)28-19-9-7-18(27)8-10-19/h5,7-12,15,23H,2-4,6,13-14,16H2,1H3,(H,29,32)/b28-26-
InChIKeyIBDSTXCUTXVBOG-SGEDCAFJSA-N
MW526.59 g/mol
LogP5.59
Rot. Bonds9

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

2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 4218509) has the molecular formula C26H27FN4O5S and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID4218509
Molecular FormulaC26H27FN4O5S
Molecular Weight526.59 g/mol
Exact Mass526.17
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O
InChIInChI=1S/C26H27FN4O5S/c1-36-22-15-20(31(34)35)11-12-21(22)29-24(32)16-23-25(33)30(14-13-17-5-3-2-4-6-17)26(37-23)28-19-9-7-18(27)8-10-19/h5,7-12,15,23H,2-4,6,13-14,16H2,1H3,(H,29,32)/b28-26-
InChIKeyIBDSTXCUTXVBOG-SGEDCAFJSA-N
XLogP5.59
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.59
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 4218509) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCC2=CCCCC2)C1=O.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is IBDSTXCUTXVBOG-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H27FN4O5S/c1-36-22-15-20(31(34)35)11-12-21(22)29-24(32)16-23-25(33)30(14-13-17-5-3-2-4-6-17)26(37-23)28-19-9-7-18(27)8-10-19/h5,7-12,15,23H,2-4,6,13-14,16H2,1H3,(H,29,32)/b28-26-.
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 526.59 g/mol, XLogP of 5.59, 9 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-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 4218509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).