N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C19H20N4O5S3 — CID 2886284

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCCc1nnc(NC(=O)CN2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2=S)s1
InChIInChI=1S/C19H20N4O5S3/c1-5-15-21-22-18(31-15)20-14(24)9-23-17(25)13(30-19(23)29)8-10-6-11(26-2)16(28-4)12(7-10)27-3/h6-8H,5,9H2,1-4H3,(H,20,22,24)
InChIKeyIEHHDBRSIMPCEF-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.97
Rot. Bonds8

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2886284) has the molecular formula C19H20N4O5S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID2886284
Molecular FormulaC19H20N4O5S3
Molecular Weight480.59 g/mol
Exact Mass480.06
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCCc1nnc(NC(=O)CN2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2=S)s1
InChIInChI=1S/C19H20N4O5S3/c1-5-15-21-22-18(31-15)20-14(24)9-23-17(25)13(30-19(23)29)8-10-6-11(26-2)16(28-4)12(7-10)27-3/h6-8H,5,9H2,1-4H3,(H,20,22,24)
InChIKeyIEHHDBRSIMPCEF-UHFFFAOYSA-N
XLogP2.97
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-pyridin-2-ylacetamide
CID 1371702
2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-pyridin-2-ylacetamide
CID 2887018
N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 6393254
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203524
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2872859
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3095985
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201746
2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 4973541
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4758278
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2905461
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2912497
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756970

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 2886284) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is CCc1nnc(NC(=O)CN2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2=S)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is IEHHDBRSIMPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S3/c1-5-15-21-22-18(31-15)20-14(24)9-23-17(25)13(30-19(23)29)8-10-6-11(26-2)16(28-4)12(7-10)27-3/h6-8H,5,9H2,1-4H3,(H,20,22,24).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 480.59 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2886284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).