N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C20H21FN2O3S — CID 51261974

IUPACN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CC2CCC1C2
InChIInChI=1S/C20H21FN2O3S/c21-16-4-2-1-3-14(16)11-17-19(25)23(20(26)27-17)8-7-22-18(24)15-10-12-5-6-13(15)9-12/h1-4,11-13,15H,5-10H2,(H,22,24)/b17-11-
InChIKeyWQALXNVIMISWJY-BOPFTXTBSA-N
MW388.46 g/mol
LogP3.41
Rot. Bonds5

About N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 51261974) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID51261974
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CC2CCC1C2
InChIInChI=1S/C20H21FN2O3S/c21-16-4-2-1-3-14(16)11-17-19(25)23(20(26)27-17)8-7-22-18(24)15-10-12-5-6-13(15)9-12/h1-4,11-13,15H,5-10H2,(H,22,24)/b17-11-
InChIKeyWQALXNVIMISWJY-BOPFTXTBSA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-4-oxocyclohexane-1-carboxamide
CID 71906175
2-(2-chlorophenyl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropane-1-carboxamide
CID 55475083
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134009831
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555118
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
2,4-difluoro-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 78567983
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 51261974) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CC2CCC1C2.
What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WQALXNVIMISWJY-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-16-4-2-1-3-14(16)11-17-19(25)23(20(26)27-17)8-7-22-18(24)15-10-12-5-6-13(15)9-12/h1-4,11-13,15H,5-10H2,(H,22,24)/b17-11-.
What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 388.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 51261974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).