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

C24H26N2O3S2 — CID 16631241

IUPACN-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C24H26N2O3S2/c1-29-20-13-8-7-12-19(20)16-21-23(28)26(24(30)31-21)15-9-3-6-14-22(27)25-17-18-10-4-2-5-11-18/h2,4-5,7-8,10-13,16H,3,6,9,14-15,17H2,1H3,(H,25,27)/b21-16-
InChIKeyWOVHFKRMTWJJOM-PGMHBOJBSA-N
MW454.62 g/mol
LogP4.77
Rot. Bonds10

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

N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 16631241) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

Compound NameN-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
PubChem CID16631241
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC NameN-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C24H26N2O3S2/c1-29-20-13-8-7-12-19(20)16-21-23(28)26(24(30)31-21)15-9-3-6-14-22(27)25-17-18-10-4-2-5-11-18/h2,4-5,7-8,10-13,16H,3,6,9,14-15,17H2,1H3,(H,25,27)/b21-16-
InChIKeyWOVHFKRMTWJJOM-PGMHBOJBSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.77
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

2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
CID 16631060
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630453
methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195991
N-(4-hydroxyphenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630906
N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630796
N-benzyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630618
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
N-benzyl-6-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631246
N-benzyl-6-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631252
N-(2-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757799
N-benzyl-4-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630643

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The IUPAC name of N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 16631241) is N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.
What is the SMILES notation for N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The canonical SMILES for N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)NCc2ccccc2)C1=O.
What is the InChIKey of N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
The InChIKey is WOVHFKRMTWJJOM-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-29-20-13-8-7-12-19(20)16-21-23(28)26(24(30)31-21)15-9-3-6-14-22(27)25-17-18-10-4-2-5-11-18/h2,4-5,7-8,10-13,16H,3,6,9,14-15,17H2,1H3,(H,25,27)/b21-16-.
What are the key properties of N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?
N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 454.62 g/mol, XLogP of 4.77, 10 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-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 16631241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).