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

C20H22N2O2S3 — CID 7344319

IUPACN-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22N2O2S3/c23-17(21-20-8-12-4-13(9-20)6-14(5-12)10-20)11-22-18(24)16(27-19(22)25)7-15-2-1-3-26-15/h1-3,7,12-14H,4-6,8-11H2,(H,21,23)/b16-7+
InChIKeyAKGCHOAFKZWFJG-FRKPEAEDSA-N
MW418.61 g/mol
LogP4.03
Rot. Bonds4

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

N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 7344319) has the molecular formula C20H22N2O2S3 and a molecular weight of 418.61 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
PubChem CID7344319
Molecular FormulaC20H22N2O2S3
Molecular Weight418.61 g/mol
Exact Mass418.08
IUPAC NameN-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22N2O2S3/c23-17(21-20-8-12-4-13(9-20)6-14(5-12)10-20)11-22-18(24)16(27-19(22)25)7-15-2-1-3-26-15/h1-3,7,12-14H,4-6,8-11H2,(H,21,23)/b16-7+
InChIKeyAKGCHOAFKZWFJG-FRKPEAEDSA-N
XLogP4.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.03
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

2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4759734
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 41062745
N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-4-carbohydrazide
CID 7658332
2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide
CID 6204106
(5E)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7344287
3-[[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 3747577
N-(2,4-dichlorophenyl)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 3981782
N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2851912
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718
N-(1-adamantyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204561
ethyl 4-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6204121

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 7344319) is N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is AKGCHOAFKZWFJG-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H22N2O2S3/c23-17(21-20-8-12-4-13(9-20)6-14(5-12)10-20)11-22-18(24)16(27-19(22)25)7-15-2-1-3-26-15/h1-3,7,12-14H,4-6,8-11H2,(H,21,23)/b16-7+.
What are the key properties of N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 418.61 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 7344319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).