2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C21H23FN2O5S — CID 145124156

IUPAC2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H23FN2O5S/c22-14-3-1-11(2-4-14)7-16-20(28)24(21(29)30-16)6-5-23-17(25)10-12-8-13-9-15(12)19(27)18(13)26/h1-4,7,12-13,15,18-19,26-27H,5-6,8-10H2,(H,23,25)/b16-7-/t12-,13-,15-,18+,19-/m1/s1
InChIKeyWTMTZTIGIPXEIO-BQSOZZERSA-N
MW434.49 g/mol
LogP1.75
Rot. Bonds6

About 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 145124156) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID145124156
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H23FN2O5S/c22-14-3-1-11(2-4-14)7-16-20(28)24(21(29)30-16)6-5-23-17(25)10-12-8-13-9-15(12)19(27)18(13)26/h1-4,7,12-13,15,18-19,26-27H,5-6,8-10H2,(H,23,25)/b16-7-/t12-,13-,15-,18+,19-/m1/s1
InChIKeyWTMTZTIGIPXEIO-BQSOZZERSA-N
XLogP1.75
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide with MolForge

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Related Compounds

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
CID 30790575
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
3-(2,5-dioxoimidazolidin-4-yl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 42940731
2-(3-fluorophenyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 8502731
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 11914718
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 8502754
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 27409969
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
N-[2-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 43021566
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 4809346
3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55755956

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 145124156) is 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is O=C(C[C@H]1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is WTMTZTIGIPXEIO-BQSOZZERSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c22-14-3-1-11(2-4-14)7-16-20(28)24(21(29)30-16)6-5-23-17(25)10-12-8-13-9-15(12)19(27)18(13)26/h1-4,7,12-13,15,18-19,26-27H,5-6,8-10H2,(H,23,25)/b16-7-/t12-,13-,15-,18+,19-/m1/s1.
What are the key properties of 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 434.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 145124156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).