N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide

C20H21FN2O4S — CID 71906175

IUPACN-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide
SMILESCC1CC(=O)CCC1C(=O)NCCN1C(=O)SC(=Cc2ccccc2F)C1=O
InChIInChI=1S/C20H21FN2O4S/c1-12-10-14(24)6-7-15(12)18(25)22-8-9-23-19(26)17(28-20(23)27)11-13-4-2-3-5-16(13)21/h2-5,11-12,15H,6-10H2,1H3,(H,22,25)
InChIKeyXBPFHFNZTZAGLM-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.98
Rot. Bonds5

About N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide

N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide (PubChem CID 71906175) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide
PubChem CID71906175
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide
SMILESCC1CC(=O)CCC1C(=O)NCCN1C(=O)SC(=Cc2ccccc2F)C1=O
InChIInChI=1S/C20H21FN2O4S/c1-12-10-14(24)6-7-15(12)18(25)22-8-9-23-19(26)17(28-20(23)27)11-13-4-2-3-5-16(13)21/h2-5,11-12,15H,6-10H2,1H3,(H,22,25)
InChIKeyXBPFHFNZTZAGLM-UHFFFAOYSA-N
XLogP2.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide (CID 71906175) is N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide is CC1CC(=O)CCC1C(=O)NCCN1C(=O)SC(=Cc2ccccc2F)C1=O.
What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is XBPFHFNZTZAGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-12-10-14(24)6-7-15(12)18(25)22-8-9-23-19(26)17(28-20(23)27)11-13-4-2-3-5-16(13)21/h2-5,11-12,15H,6-10H2,1H3,(H,22,25).
What are the key properties of N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide?
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 71906175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).