N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C25H30N2O3S2 — CID 2851912

IUPACN-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1ccc(C=C2SC(=S)N(CCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C25H30N2O3S2/c1-30-20-6-4-16(5-7-20)12-21-23(29)27(24(31)32-21)8-2-3-22(28)26-25-13-17-9-18(14-25)11-19(10-17)15-25/h4-7,12,17-19H,2-3,8-11,13-15H2,1H3,(H,26,28)
InChIKeyNUEHYMYJNWVHIX-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.76
Rot. Bonds7

About N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2851912) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID2851912
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC NameN-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1ccc(C=C2SC(=S)N(CCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C25H30N2O3S2/c1-30-20-6-4-16(5-7-20)12-21-23(29)27(24(31)32-21)8-2-3-22(28)26-25-13-17-9-18(14-25)11-19(10-17)15-25/h4-7,12,17-19H,2-3,8-11,13-15H2,1H3,(H,26,28)
InChIKeyNUEHYMYJNWVHIX-UHFFFAOYSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759241
N-(1-adamantyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203646
N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 2886039
N-(4-methoxyphenyl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203467
N-cyclopentyl-6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759107
N-cyclohexyl-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203513
N-(4-hydroxyphenyl)-4-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1356906
N-benzyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630618
6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
CID 16631110
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
CID 4759055
N-(4-methoxyphenyl)-6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4758928
N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 4760263

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 2851912) is N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is COc1ccc(C=C2SC(=S)N(CCCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1.
What is the InChIKey of N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is NUEHYMYJNWVHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-30-20-6-4-16(5-7-20)12-21-23(29)27(24(31)32-21)8-2-3-22(28)26-25-13-17-9-18(14-25)11-19(10-17)15-25/h4-7,12,17-19H,2-3,8-11,13-15H2,1H3,(H,26,28).
What are the key properties of N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 470.66 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2851912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).