N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C24H26N2O4S2 — CID 92914078

IUPACN-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26N2O4S2/c27-21(25-24-10-15-5-16(11-24)7-17(6-15)12-24)3-4-26-22(28)20(32-23(26)31)9-14-1-2-18-19(8-14)30-13-29-18/h1-2,8-9,15-17H,3-7,10-13H2,(H,25,27)/b20-9+
InChIKeyMETWJYDQGIFTNJ-AWQFTUOYSA-N
MW470.62 g/mol
LogP4.09
Rot. Bonds5

About N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 92914078) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID92914078
Molecular FormulaC24H26N2O4S2
Molecular Weight470.62 g/mol
Exact Mass470.13
IUPAC NameN-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H26N2O4S2/c27-21(25-24-10-15-5-16(11-24)7-17(6-15)12-24)3-4-26-22(28)20(32-23(26)31)9-14-1-2-18-19(8-14)30-13-29-18/h1-2,8-9,15-17H,3-7,10-13H2,(H,25,27)/b20-9+
InChIKeyMETWJYDQGIFTNJ-AWQFTUOYSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylpropanamide
CID 1383503
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)propanamide
CID 3142984
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
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
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)hexanamide
CID 4759364
N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 2886039
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559760
N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2851912
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1370588

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 92914078) is N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is METWJYDQGIFTNJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c27-21(25-24-10-15-5-16(11-24)7-17(6-15)12-24)3-4-26-22(28)20(32-23(26)31)9-14-1-2-18-19(8-14)30-13-29-18/h1-2,8-9,15-17H,3-7,10-13H2,(H,25,27)/b20-9+.
What are the key properties of N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 470.62 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 92914078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).