4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide

C20H18N2O3S2 — CID 1416927

IUPAC4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O
InChIInChI=1S/C20H18N2O3S2/c23-16-10-5-4-9-15(16)21-18(24)11-6-12-22-19(25)17(27-20(22)26)13-14-7-2-1-3-8-14/h1-5,7-10,13,23H,6,11-12H2,(H,21,24)/b17-13-
InChIKeyRAMDEYBXJWGGCT-LGMDPLHJSA-N
MW398.51 g/mol
LogP4.01
Rot. Bonds6

About 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide

4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide (PubChem CID 1416927) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide
PubChem CID1416927
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O
InChIInChI=1S/C20H18N2O3S2/c23-16-10-5-4-9-15(16)21-18(24)11-6-12-22-19(25)17(27-20(22)26)13-14-7-2-1-3-8-14/h1-5,7-10,13,23H,6,11-12H2,(H,21,24)/b17-13-
InChIKeyRAMDEYBXJWGGCT-LGMDPLHJSA-N
XLogP4.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide?
The IUPAC name of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide (CID 1416927) is 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide.
What is the SMILES notation for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide?
The canonical SMILES for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide is O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O.
What is the InChIKey of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide?
The InChIKey is RAMDEYBXJWGGCT-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-16-10-5-4-9-15(16)21-18(24)11-6-12-22-19(25)17(27-20(22)26)13-14-7-2-1-3-8-14/h1-5,7-10,13,23H,6,11-12H2,(H,21,24)/b17-13-.
What are the key properties of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide?
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide has a molecular weight of 398.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)butanamide is sourced from PubChem (CID 1416927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).