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

C26H26F3N3O3S — CID 4626419

IUPAC2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F
InChIInChI=1S/C26H26F3N3O3S/c27-20-8-4-5-9-21(20)31-23(33)16-22-24(34)32(15-14-17-6-2-1-3-7-17)26(36-22)30-18-10-12-19(13-11-18)35-25(28)29/h4-6,8-13,22,25H,1-3,7,14-16H2,(H,31,33)/b30-26-
InChIKeyZEKXPGUWZYWSKJ-BXVZCJGGSA-N
MW517.57 g/mol
LogP6.28
Rot. Bonds9

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

2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 4626419) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
PubChem CID4626419
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Name2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F
InChIInChI=1S/C26H26F3N3O3S/c27-20-8-4-5-9-21(20)31-23(33)16-22-24(34)32(15-14-17-6-2-1-3-7-17)26(36-22)30-18-10-12-19(13-11-18)35-25(28)29/h4-6,8-13,22,25H,1-3,7,14-16H2,(H,31,33)/b30-26-
InChIKeyZEKXPGUWZYWSKJ-BXVZCJGGSA-N
XLogP6.28
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (CID 4626419) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is O=C(CC1S/C(=N\c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)Nc1ccccc1F.
What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is ZEKXPGUWZYWSKJ-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c27-20-8-4-5-9-21(20)31-23(33)16-22-24(34)32(15-14-17-6-2-1-3-7-17)26(36-22)30-18-10-12-19(13-11-18)35-25(28)29/h4-6,8-13,22,25H,1-3,7,14-16H2,(H,31,33)/b30-26-.
What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 517.57 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4626419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).