N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide

C21H18N4O6S2 — CID 4756806

IUPACN'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide
SMILESCCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C21H18N4O6S2/c1-2-31-14-9-7-13(8-10-14)11-17-20(28)24(21(32)33-17)12-18(26)22-23-19(27)15-5-3-4-6-16(15)25(29)30/h3-11H,2,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyKTNSMSIYYFFPIU-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.66
Rot. Bonds7

About N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide

N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide (PubChem CID 4756806) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide
PubChem CID4756806
Molecular FormulaC21H18N4O6S2
Molecular Weight486.53 g/mol
Exact Mass486.07
IUPAC NameN'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide
SMILESCCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C21H18N4O6S2/c1-2-31-14-9-7-13(8-10-14)11-17-20(28)24(21(32)33-17)12-18(26)22-23-19(27)15-5-3-4-6-16(15)25(29)30/h3-11H,2,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyKTNSMSIYYFFPIU-UHFFFAOYSA-N
XLogP2.66
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
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': 'nitro_group', '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-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)acetamide
CID 4756696
N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide
CID 4213125
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4756756
4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 4756767
4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 4756768
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 6201661
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 6201704
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4756788
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700
2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 7344222
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
CID 6201735

Frequently Asked Questions

What is the IUPAC name of N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide (CID 4756806) is N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide is CCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide?
The InChIKey is KTNSMSIYYFFPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S2/c1-2-31-14-9-7-13(8-10-14)11-17-20(28)24(21(32)33-17)12-18(26)22-23-19(27)15-5-3-4-6-16(15)25(29)30/h3-11H,2,12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide?
N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide has a molecular weight of 486.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide is sourced from PubChem (CID 4756806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).