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

C23H22ClN3O3S2 — CID 3824835

IUPAC2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C23H22ClN3O3S2/c1-2-15-9-11-16(12-10-15)14-19-22(30)27(23(31)32-19)13-5-8-20(28)25-26-21(29)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyIWLQEUWUOOMKTI-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.34
Rot. Bonds7

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

2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 3824835) has the molecular formula C23H22ClN3O3S2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
PubChem CID3824835
Molecular FormulaC23H22ClN3O3S2
Molecular Weight488.03 g/mol
Exact Mass487.08
IUPAC Name2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESCCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C23H22ClN3O3S2/c1-2-15-9-11-16(12-10-15)14-19-22(30)27(23(31)32-19)13-5-8-20(28)25-26-21(29)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyIWLQEUWUOOMKTI-UHFFFAOYSA-N
XLogP4.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4757514
N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-2-nitrobenzohydrazide
CID 4213125
methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759527
N'-[4-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]pyridine-4-carbohydrazide
CID 20995076
N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-phenylmethoxybenzohydrazide
CID 4757512
2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4762438
methyl 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2909781
N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide
CID 4759394
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
CID 2770228
N-benzyl-N-ethyl-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894613
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1343996

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 3824835) is 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The InChIKey is IWLQEUWUOOMKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S2/c1-2-15-9-11-16(12-10-15)14-19-22(30)27(23(31)32-19)13-5-8-20(28)25-26-21(29)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 488.03 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 3824835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).