N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C23H19N3O3S3 — CID 3118359

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)Nc3ncc(Cc4ccccc4)s3)C2=O)cc1
InChIInChI=1S/C23H19N3O3S3/c1-29-17-9-7-16(8-10-17)12-19-21(28)26(23(30)32-19)14-20(27)25-22-24-13-18(31-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H,24,25,27)
InChIKeyZVCJWZWYNOCILC-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.58
Rot. Bonds7

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

N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3118359) has the molecular formula C23H19N3O3S3 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID3118359
Molecular FormulaC23H19N3O3S3
Molecular Weight481.62 g/mol
Exact Mass481.06
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)Nc3ncc(Cc4ccccc4)s3)C2=O)cc1
InChIInChI=1S/C23H19N3O3S3/c1-29-17-9-7-16(8-10-17)12-19-21(28)26(23(30)32-19)14-20(27)25-22-24-13-18(31-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H,24,25,27)
InChIKeyZVCJWZWYNOCILC-UHFFFAOYSA-N
XLogP4.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 6201751
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203529
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]hexanamide
CID 3109910
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 4758093
6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide
CID 4759125
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 1360660
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6387960
4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 1226051
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 2248066
2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 71966807
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide
CID 6387894

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 3118359) is N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1ccc(C=C2SC(=S)N(CC(=O)Nc3ncc(Cc4ccccc4)s3)C2=O)cc1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is ZVCJWZWYNOCILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S3/c1-29-17-9-7-16(8-10-17)12-19-21(28)26(23(30)32-19)14-20(27)25-22-24-13-18(31-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H,24,25,27).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 481.62 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3118359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).