4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide

C19H16ClN3O2S2 — CID 1416037

IUPAC4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1
InChIInChI=1S/C19H16ClN3O2S2/c20-14-7-2-1-6-13(14)12-15-18(25)23(19(26)27-15)11-5-9-17(24)22-16-8-3-4-10-21-16/h1-4,6-8,10,12H,5,9,11H2,(H,21,22,24)/b15-12-
InChIKeyOBQUFXRWFIVLCY-QINSGFPZSA-N
MW417.94 g/mol
LogP4.36
Rot. Bonds6

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

4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide (PubChem CID 1416037) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
PubChem CID1416037
Molecular FormulaC19H16ClN3O2S2
Molecular Weight417.94 g/mol
Exact Mass417.04
IUPAC Name4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1
InChIInChI=1S/C19H16ClN3O2S2/c20-14-7-2-1-6-13(14)12-15-18(25)23(19(26)27-15)11-5-9-17(24)22-16-8-3-4-10-21-16/h1-4,6-8,10,12H,5,9,11H2,(H,21,22,24)/b15-12-
InChIKeyOBQUFXRWFIVLCY-QINSGFPZSA-N
XLogP4.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.36
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

4-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(pyridin-3-yl)butanamide
CID 1346496
(E)-N-(5-chloropyridin-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 2190627
4-chloro-N-[4-[(5-methylpyridin-2-yl)amino]-4-oxobutyl]benzamide
CID 18106807
US10584134, Example 3-41
CID 5679720
2-chloro-N-(pyridin-2-yl)benzamide
CID 350153
5-(2-Chloro-benzyl)-2-[(E)-pyridin-2-ylimino]-thiazolidin-4-one
CID 135635832
4-Thiazolidinone, 2-(2,6-dichlorophenyl)-3-(2-pyridinyl)-
CID 486676
4-Thiazolidinone, 2-(2,6-dichlorophenyl)-3-(4-methyl-2-pyridinyl)-
CID 486682
2-(2-Chloro-6-fluoro-phenyl)-3-(2-pyridyl)thiazolidin-4-one
CID 501027
2-(2-Chloro-6-fluoro-phenyl)-3-(4-methyl-pyridin-2-yl)-thiazolidin-4-one
CID 501038
N-(5-chloro-2-pyridinyl)-3-phenylacrylamide
CID 691131
(E)-3-(4-chlorophenyl)-N-[(4-methylpyridin-2-yl)carbamothioyl]prop-2-enamide
CID 885245

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
The IUPAC name of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide (CID 1416037) is 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide.
What is the SMILES notation for 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
The canonical SMILES for 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide is O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccn1.
What is the InChIKey of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
The InChIKey is OBQUFXRWFIVLCY-QINSGFPZSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c20-14-7-2-1-6-13(14)12-15-18(25)23(19(26)27-15)11-5-9-17(24)22-16-8-3-4-10-21-16/h1-4,6-8,10,12H,5,9,11H2,(H,21,22,24)/b15-12-.
What are the key properties of 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide?
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide has a molecular weight of 417.94 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 1416037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).