N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide

C40H36N4O4S4 — CID 6201505

IUPACN-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
SMILESO=C1/C(=C2\SC(=S)N(CCCC(=O)N(Cc3ccccc3)c3ccccc3)C2=O)SC(=S)N1CCCC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N4O4S4/c45-33(43(31-19-9-3-10-20-31)27-29-15-5-1-6-16-29)23-13-25-41-37(47)35(51-39(41)49)36-38(48)42(40(50)52-36)26-14-24-34(46)44(32-21-11-4-12-22-32)28-30-17-7-2-8-18-30/h1-12,15-22H,13-14,23-28H2/b36-35+
InChIKeyZDZLJVYWSQYNSY-ULDVOPSXSA-N
MW765.02 g/mol
LogP7.95
Rot. Bonds14

About N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide

N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide (PubChem CID 6201505) has the molecular formula C40H36N4O4S4 and a molecular weight of 765.02 g/mol. Its IUPAC name is N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide.

Molecular Properties

Compound NameN-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
PubChem CID6201505
Molecular FormulaC40H36N4O4S4
Molecular Weight765.02 g/mol
Exact Mass764.16
IUPAC NameN-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
SMILESO=C1/C(=C2\SC(=S)N(CCCC(=O)N(Cc3ccccc3)c3ccccc3)C2=O)SC(=S)N1CCCC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36N4O4S4/c45-33(43(31-19-9-3-10-20-31)27-29-15-5-1-6-16-29)23-13-25-41-37(47)35(51-39(41)49)36-38(48)42(40(50)52-36)26-14-24-34(46)44(32-21-11-4-12-22-32)28-30-17-7-2-8-18-30/h1-12,15-22H,13-14,23-28H2/b36-35+
InChIKeyZDZLJVYWSQYNSY-ULDVOPSXSA-N
XLogP7.95
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.02
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4756172
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-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 6387731
N-benzyl-3-[(5E)-5-[3-[3-[benzyl(ethyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylpropanamide
CID 6387732
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6387982
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
N-benzyl-5-hydroxy-N-phenylpentanamide
CID 79194764
N-benzyl-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 2894068
N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6201463
N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
CID 6203321
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-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
The IUPAC name of N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide (CID 6201505) is N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide.
What is the SMILES notation for N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
The canonical SMILES for N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide is O=C1/C(=C2\SC(=S)N(CCCC(=O)N(Cc3ccccc3)c3ccccc3)C2=O)SC(=S)N1CCCC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
The InChIKey is ZDZLJVYWSQYNSY-ULDVOPSXSA-N. The full InChI is InChI=1S/C40H36N4O4S4/c45-33(43(31-19-9-3-10-20-31)27-29-15-5-1-6-16-29)23-13-25-41-37(47)35(51-39(41)49)36-38(48)42(40(50)52-36)26-14-24-34(46)44(32-21-11-4-12-22-32)28-30-17-7-2-8-18-30/h1-12,15-22H,13-14,23-28H2/b36-35+.
What are the key properties of N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide?
N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide has a molecular weight of 765.02 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(5E)-5-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide is sourced from PubChem (CID 6201505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).