N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide

C25H28N2O3S2 — CID 6203321

IUPACN-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N(CCO)Cc1ccccc1
InChIInChI=1S/C25H28N2O3S2/c28-17-16-26(19-21-12-6-2-7-13-21)23(29)14-8-3-9-15-27-24(30)22(32-25(27)31)18-20-10-4-1-5-11-20/h1-2,4-7,10-13,18,28H,3,8-9,14-17,19H2/b22-18-
InChIKeyZKAQENANAZJMPV-PYCFMQQDSA-N
MW468.64 g/mol
LogP4.47
Rot. Bonds11

About N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide

N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide (PubChem CID 6203321) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide.

Molecular Properties

Compound NameN-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
PubChem CID6203321
Molecular FormulaC25H28N2O3S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC NameN-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N(CCO)Cc1ccccc1
InChIInChI=1S/C25H28N2O3S2/c28-17-16-26(19-21-12-6-2-7-13-21)23(29)14-8-3-9-15-27-24(30)22(32-25(27)31)18-20-10-4-1-5-11-20/h1-2,4-7,10-13,18,28H,3,8-9,14-17,19H2/b22-18-
InChIKeyZKAQENANAZJMPV-PYCFMQQDSA-N
XLogP4.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203448
N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
CID 2770717
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-(2-hydroxyethyl)hexanamide
CID 4759415
N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide
CID 4759680
N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
CID 4757351
N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894613
N-benzyl-N-ethyl-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 3734563
methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759551
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531695
N-benzyl-N-tert-butyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 3766491
methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203060

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
The IUPAC name of N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide (CID 6203321) is N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide.
What is the SMILES notation for N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
The canonical SMILES for N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
The InChIKey is ZKAQENANAZJMPV-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c28-17-16-26(19-21-12-6-2-7-13-21)23(29)14-8-3-9-15-27-24(30)22(32-25(27)31)18-20-10-4-1-5-11-20/h1-2,4-7,10-13,18,28H,3,8-9,14-17,19H2/b22-18-.
What are the key properties of N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide has a molecular weight of 468.64 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide is sourced from PubChem (CID 6203321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).