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

C21H18ClN3O4S2 — CID 4756767

IUPAC4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H18ClN3O4S2/c1-2-29-16-9-3-13(4-10-16)11-17-20(28)25(21(30)31-17)12-18(26)23-24-19(27)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyMVWXXXOEHCVZQM-UHFFFAOYSA-N
MW475.98 g/mol
LogP3.40
Rot. Bonds6

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

4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (PubChem CID 4756767) has the molecular formula C21H18ClN3O4S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
PubChem CID4756767
Molecular FormulaC21H18ClN3O4S2
Molecular Weight475.98 g/mol
Exact Mass475.04
IUPAC Name4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
SMILESCCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H18ClN3O4S2/c1-2-29-16-9-3-13(4-10-16)11-17-20(28)25(21(30)31-17)12-18(26)23-24-19(27)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyMVWXXXOEHCVZQM-UHFFFAOYSA-N
XLogP3.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 4756768
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 4756756
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201691
N-tert-butyl-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 34886604
N-(4-chlorophenyl)-3-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2894530
N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-2-nitrobenzohydrazide
CID 4756806
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-[(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-morpholin-4-ylacetamide
CID 6201735
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1370654

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (CID 4756767) is 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is CCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
The InChIKey is MVWXXXOEHCVZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S2/c1-2-29-16-9-3-13(4-10-16)11-17-20(28)25(21(30)31-17)12-18(26)23-24-19(27)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?
4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide has a molecular weight of 475.98 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 4756767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).