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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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).