N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide

C25H28N2O4S2 — CID 2770717

IUPACN-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
SMILESCCOc1ccc(C=C2SC(=S)N(CCCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H28N2O4S2/c1-2-31-21-12-10-19(11-13-21)17-22-24(30)27(25(32)33-22)14-6-9-23(29)26(15-16-28)18-20-7-4-3-5-8-20/h3-5,7-8,10-13,17,28H,2,6,9,14-16,18H2,1H3
InChIKeyXVEXTDYVAAZBCD-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.09
Rot. Bonds11

About N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide

N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide (PubChem CID 2770717) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
PubChem CID2770717
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC NameN-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
SMILESCCOc1ccc(C=C2SC(=S)N(CCCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H28N2O4S2/c1-2-31-21-12-10-19(11-13-21)17-22-24(30)27(25(32)33-22)14-6-9-23(29)26(15-16-28)18-20-7-4-3-5-8-20/h3-5,7-8,10-13,17,28H,2,6,9,14-16,18H2,1H3
InChIKeyXVEXTDYVAAZBCD-UHFFFAOYSA-N
XLogP4.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.09
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

N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
CID 6203321
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-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894613
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
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
N-benzyl-N-ethyl-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 3734563
ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196065
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
N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
CID 4757351
methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759551

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?
The IUPAC name of N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide (CID 2770717) is N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide.
What is the SMILES notation for N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?
The canonical SMILES for N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide is CCOc1ccc(C=C2SC(=S)N(CCCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?
The InChIKey is XVEXTDYVAAZBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-2-31-21-12-10-19(11-13-21)17-22-24(30)27(25(32)33-22)14-6-9-23(29)26(15-16-28)18-20-7-4-3-5-8-20/h3-5,7-8,10-13,17,28H,2,6,9,14-16,18H2,1H3.
What are the key properties of N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide?
N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide has a molecular weight of 484.64 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 2770717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).