2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

C18H20ClN3O3S2 — CID 162395738

IUPAC2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCN1CCOCC1
InChIInChI=1S/C18H20ClN3O3S2/c19-14-3-1-13(2-4-14)11-15-17(24)22(18(26)27-15)12-16(23)20-5-6-21-7-9-25-10-8-21/h1-4,11H,5-10,12H2,(H,20,23)/b15-11-
InChIKeyIJJPMQHAZUBBMV-PTNGSMBKSA-N
MW425.96 g/mol
LogP1.99
Rot. Bonds6

About 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 162395738) has the molecular formula C18H20ClN3O3S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID162395738
Molecular FormulaC18H20ClN3O3S2
Molecular Weight425.96 g/mol
Exact Mass425.06
IUPAC Name2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCN1CCOCC1
InChIInChI=1S/C18H20ClN3O3S2/c19-14-3-1-13(2-4-14)11-15-17(24)22(18(26)27-15)12-16(23)20-5-6-21-7-9-25-10-8-21/h1-4,11H,5-10,12H2,(H,20,23)/b15-11-
InChIKeyIJJPMQHAZUBBMV-PTNGSMBKSA-N
XLogP1.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 51.99
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-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 162395592
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1348910
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
CID 4972245
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55338156
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
CID 6201735
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6207414
2-[4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630444
N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629077
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
2-(1,3-dioxoisoindol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4629546

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 162395738) is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCN1CCOCC1.
What is the InChIKey of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is IJJPMQHAZUBBMV-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H20ClN3O3S2/c19-14-3-1-13(2-4-14)11-15-17(24)22(18(26)27-15)12-16(23)20-5-6-21-7-9-25-10-8-21/h1-4,11H,5-10,12H2,(H,20,23)/b15-11-.
What are the key properties of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 425.96 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 162395738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).