2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C16H14N4O3S3 — CID 2248195

IUPAC2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)c1
InChIInChI=1S/C16H14N4O3S3/c1-9-18-19-15(25-9)17-13(21)8-20-14(22)12(26-16(20)24)7-10-4-3-5-11(6-10)23-2/h3-7H,8H2,1-2H3,(H,17,19,21)/b12-7+
InChIKeyGCWSOKZVNAMLDM-KPKJPENVSA-N
MW406.51 g/mol
LogP2.70
Rot. Bonds5

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

2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2248195) has the molecular formula C16H14N4O3S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2248195
Molecular FormulaC16H14N4O3S3
Molecular Weight406.51 g/mol
Exact Mass406.02
IUPAC Name2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)c1
InChIInChI=1S/C16H14N4O3S3/c1-9-18-19-15(25-9)17-13(21)8-20-14(22)12(26-16(20)24)7-10-4-3-5-11(6-10)23-2/h3-7H,8H2,1-2H3,(H,17,19,21)/b12-7+
InChIKeyGCWSOKZVNAMLDM-KPKJPENVSA-N
XLogP2.70
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2248195) is 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)c1.
What is the InChIKey of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is GCWSOKZVNAMLDM-KPKJPENVSA-N. The full InChI is InChI=1S/C16H14N4O3S3/c1-9-18-19-15(25-9)17-13(21)8-20-14(22)12(26-16(20)24)7-10-4-3-5-11(6-10)23-2/h3-7H,8H2,1-2H3,(H,17,19,21)/b12-7+.
What are the key properties of 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 406.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2248195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).