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

C23H25FN2O3S — CID 30790575

IUPACN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
SMILESO=C1S/C(=C\c2ccc(F)cc2)C(=O)N1CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25FN2O3S/c24-18-3-1-14(2-4-18)10-19-20(27)26(22(29)30-19)6-5-25-21(28)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-4,10,15-17H,5-9,11-13H2,(H,25,28)/b19-10-
InChIKeyWPHVZXLHMQDPBM-GRSHGNNSSA-N
MW428.53 g/mol
LogP4.19
Rot. Bonds5

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

N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide (PubChem CID 30790575) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
PubChem CID30790575
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC NameN-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
SMILESO=C1S/C(=C\c2ccc(F)cc2)C(=O)N1CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25FN2O3S/c24-18-3-1-14(2-4-18)10-19-20(27)26(22(29)30-19)6-5-25-21(28)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-4,10,15-17H,5-9,11-13H2,(H,25,28)/b19-10-
InChIKeyWPHVZXLHMQDPBM-GRSHGNNSSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.19
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

4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
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
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555566
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175
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
2-acetamido-2-cyclopentyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 55461679
3-cyclopentylsulfonyl-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55755956
3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
CID 3455544
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 4812379

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide (CID 30790575) is N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide is O=C1S/C(=C\c2ccc(F)cc2)C(=O)N1CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is WPHVZXLHMQDPBM-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c24-18-3-1-14(2-4-18)10-19-20(27)26(22(29)30-19)6-5-25-21(28)23-11-15-7-16(12-23)9-17(8-15)13-23/h1-4,10,15-17H,5-9,11-13H2,(H,25,28)/b19-10-.
What are the key properties of N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 4.19, 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-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 30790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).