2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide

C18H15N3O4S3 — CID 6204146

IUPAC2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C18H15N3O4S3/c1-25-13-7-3-2-6-12(13)16(23)20-19-15(22)10-21-17(24)14(28-18(21)26)9-11-5-4-8-27-11/h2-9H,10H2,1H3,(H,19,22)(H,20,23)/b14-9+
InChIKeyASTCTBWGYVTRBV-NTEUORMPSA-N
MW433.54 g/mol
LogP2.42
Rot. Bonds5

About 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide

2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (PubChem CID 6204146) has the molecular formula C18H15N3O4S3 and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
PubChem CID6204146
Molecular FormulaC18H15N3O4S3
Molecular Weight433.54 g/mol
Exact Mass433.02
IUPAC Name2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCOc1ccccc1C(=O)NNC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C18H15N3O4S3/c1-25-13-7-3-2-6-12(13)16(23)20-19-15(22)10-21-17(24)14(28-18(21)26)9-11-5-4-8-27-11/h2-9H,10H2,1H3,(H,19,22)(H,20,23)/b14-9+
InChIKeyASTCTBWGYVTRBV-NTEUORMPSA-N
XLogP2.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.42
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N'-[6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 4986011
2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 2851553
N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-4-carbohydrazide
CID 7658332
2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4759734
N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide
CID 4759865
N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide
CID 4755863
2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 1352214
2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)acetamide
CID 6204106
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
N-(4-fluorophenyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629105
N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 7344319
ethyl 4-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6204121

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (CID 6204146) is 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is COc1ccccc1C(=O)NNC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The InChIKey is ASTCTBWGYVTRBV-NTEUORMPSA-N. The full InChI is InChI=1S/C18H15N3O4S3/c1-25-13-7-3-2-6-12(13)16(23)20-19-15(22)10-21-17(24)14(28-18(21)26)9-11-5-4-8-27-11/h2-9H,10H2,1H3,(H,19,22)(H,20,23)/b14-9+.
What are the key properties of 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide has a molecular weight of 433.54 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 6204146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).