N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C21H21FN2O2S2 — CID 124555566

IUPACN-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H21FN2O2S2/c22-16-3-1-12(2-4-16)8-17-18(25)24(20(27)28-17)23-19(26)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-4,8,13-15H,5-7,9-11H2,(H,23,26)/b17-8+
InChIKeyDCCGVLKFTLSQDF-CAOOACKPSA-N
MW416.54 g/mol
LogP4.27
Rot. Bonds3

About N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 124555566) has the molecular formula C21H21FN2O2S2 and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
PubChem CID124555566
Molecular FormulaC21H21FN2O2S2
Molecular Weight416.54 g/mol
Exact Mass416.10
IUPAC NameN-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H21FN2O2S2/c22-16-3-1-12(2-4-16)8-17-18(25)24(20(27)28-17)23-19(26)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-4,8,13-15H,5-7,9-11H2,(H,23,26)/b17-8+
InChIKeyDCCGVLKFTLSQDF-CAOOACKPSA-N
XLogP4.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555593
N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126348139
N-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126364795
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712884
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
CID 30790575
N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 6106232
N-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126360252
N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126152360
N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126149983
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1382675
N-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126156341
N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555558

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 124555566) is N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is DCCGVLKFTLSQDF-CAOOACKPSA-N. The full InChI is InChI=1S/C21H21FN2O2S2/c22-16-3-1-12(2-4-16)8-17-18(25)24(20(27)28-17)23-19(26)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-4,8,13-15H,5-7,9-11H2,(H,23,26)/b17-8+.
What are the key properties of N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 124555566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).