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

C30H32N4O4S4 — CID 6387732

IUPACN-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
SMILESCCN(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N(CC)Cc3ccccc3)C2=O)SC1=S
InChIInChI=1S/C30H32N4O4S4/c1-3-31(19-21-11-7-5-8-12-21)23(35)15-17-33-27(37)25(41-29(33)39)26-28(38)34(30(40)42-26)18-16-24(36)32(4-2)20-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3/b26-25+
InChIKeyRCSQETLRVMJASF-OCEACIFDSA-N
MW640.88 g/mol
LogP4.80
Rot. Bonds12

About 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

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 (PubChem CID 6387732) has the molecular formula C30H32N4O4S4 and a molecular weight of 640.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID6387732
Molecular FormulaC30H32N4O4S4
Molecular Weight640.88 g/mol
Exact Mass640.13
IUPAC NameN-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
SMILESCCN(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N(CC)Cc3ccccc3)C2=O)SC1=S
InChIInChI=1S/C30H32N4O4S4/c1-3-31(19-21-11-7-5-8-12-21)23(35)15-17-33-27(37)25(41-29(33)39)26-28(38)34(30(40)42-26)18-16-24(36)32(4-2)20-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3/b26-25+
InChIKeyRCSQETLRVMJASF-OCEACIFDSA-N
XLogP4.80
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.88
LogP ≤ 54.80
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-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-N-ethyl-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 3734563
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
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
N-benzyl-6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-ethylhexanamide
CID 4759680
N-ethyl-4-[5-[3-[4-[ethyl(2-hydroxyethyl)amino]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)butanamide
CID 4756380
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
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-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18134876
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N-benzyl-N-(2-hydroxyethyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N(CC)Cc3ccccc3)C2=O)SC1=S.
What is the InChIKey of 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?
The InChIKey is RCSQETLRVMJASF-OCEACIFDSA-N. The full InChI is InChI=1S/C30H32N4O4S4/c1-3-31(19-21-11-7-5-8-12-21)23(35)15-17-33-27(37)25(41-29(33)39)26-28(38)34(30(40)42-26)18-16-24(36)32(4-2)20-22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3/b26-25+.
What are the key properties of 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?
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 has a molecular weight of 640.88 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6387732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).