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

C21H21BrN2O2S2 — CID 124555593

IUPACN-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESO=C1/C(=C\c2cccc(Br)c2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H21BrN2O2S2/c22-16-3-1-2-12(7-16)8-17-18(25)24(20(27)28-17)23-19(26)21-9-13-4-14(10-21)6-15(5-13)11-21/h1-3,7-8,13-15H,4-6,9-11H2,(H,23,26)/b17-8+
InChIKeyRRBPNNWFRVVXPU-CAOOACKPSA-N
MW477.45 g/mol
LogP4.90
Rot. Bonds3

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

N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 124555593) has the molecular formula C21H21BrN2O2S2 and a molecular weight of 477.45 g/mol. Its IUPAC name is N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
PubChem CID124555593
Molecular FormulaC21H21BrN2O2S2
Molecular Weight477.45 g/mol
Exact Mass476.02
IUPAC NameN-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESO=C1/C(=C\c2cccc(Br)c2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H21BrN2O2S2/c22-16-3-1-2-12(7-16)8-17-18(25)24(20(27)28-17)23-19(26)21-9-13-4-14(10-21)6-15(5-13)11-21/h1-3,7-8,13-15H,4-6,9-11H2,(H,23,26)/b17-8+
InChIKeyRRBPNNWFRVVXPU-CAOOACKPSA-N
XLogP4.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.90
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-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555566
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-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126145547
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
N-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126149019
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-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126166594
N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126147898

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 124555593) is N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is O=C1/C(=C\c2cccc(Br)c2)SC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is RRBPNNWFRVVXPU-CAOOACKPSA-N. The full InChI is InChI=1S/C21H21BrN2O2S2/c22-16-3-1-2-12(7-16)8-17-18(25)24(20(27)28-17)23-19(26)21-9-13-4-14(10-21)6-15(5-13)11-21/h1-3,7-8,13-15H,4-6,9-11H2,(H,23,26)/b17-8+.
What are the key properties of N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 124555593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).