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

C21H19N3O5S2 — CID 2851553

IUPAC2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCOc1cccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccccc3OC)C2=O)c1
InChIInChI=1S/C21H19N3O5S2/c1-28-14-7-5-6-13(10-14)11-17-20(27)24(21(30)31-17)12-18(25)22-23-19(26)15-8-3-4-9-16(15)29-2/h3-11H,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPJCRYEFFUHWMSH-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.37
Rot. Bonds6

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

2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (PubChem CID 2851553) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
PubChem CID2851553
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCOc1cccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccccc3OC)C2=O)c1
InChIInChI=1S/C21H19N3O5S2/c1-28-14-7-5-6-13(10-14)11-17-20(27)24(21(30)31-17)12-18(25)22-23-19(26)15-8-3-4-9-16(15)29-2/h3-11H,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPJCRYEFFUHWMSH-UHFFFAOYSA-N
XLogP2.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.37
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

N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide
CID 4755863
2-methoxy-N'-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 6204146
2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 102130307
N-(3-hydroxyphenyl)-2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1384484
5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 6226939
N-[2-(dimethylamino)ethyl]-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 50739730
5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 27425629
methyl 3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19172927
2-hydroxy-4-[[2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 56730704
butyl 2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19172929
N'-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-4-hydroxybenzohydrazide
CID 4758105
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylbutanamide
CID 4756934

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The IUPAC name of 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (CID 2851553) is 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.
What is the SMILES notation for 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The canonical SMILES for 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is COc1cccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccccc3OC)C2=O)c1.
What is the InChIKey of 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The InChIKey is PJCRYEFFUHWMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-28-14-7-5-6-13(10-14)11-17-20(27)24(21(30)31-17)12-18(25)22-23-19(26)15-8-3-4-9-16(15)29-2/h3-11H,12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide has a molecular weight of 457.53 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N'-[2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 2851553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).