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

C21H18ClN3O3S2 — CID 6511112

IUPACN'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O3S2/c22-16-10-5-4-9-15(16)13-17-20(28)25(21(29)30-17)12-6-11-18(26)23-24-19(27)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,23,26)(H,24,27)/b17-13-
InChIKeyVCGAKNVBSYIHOV-LGMDPLHJSA-N
MW459.98 g/mol
LogP3.78
Rot. Bonds6

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

N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 6511112) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
PubChem CID6511112
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC NameN'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O3S2/c22-16-10-5-4-9-15(16)13-17-20(28)25(21(29)30-17)12-6-11-18(26)23-24-19(27)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,23,26)(H,24,27)/b17-13-
InChIKeyVCGAKNVBSYIHOV-LGMDPLHJSA-N
XLogP3.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.78
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

N'-{4-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}-4-methylbenzohydrazide
CID 1968392
2-chloro-N'-{4-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}benzohydrazide
CID 1861546
4-Chloro-benzoic acid N'-(4-{5-[1-(2-chloro-phenyl)-meth-(Z)-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-butyryl)-hydrazide
CID 1969153
2,4-dichloro-N'-{4-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}benzohydrazide
CID 2036464
(Z)-N-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-2-chlorobenzamide
CID 1377510
N-[2-[[2-(2-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-2-oxoethyl]benzamide
CID 15696970
N-[2-[[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-2-oxoethyl]benzamide
CID 15696972
N-[(5Z)-5-(4-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzamide
CID 1934431
N-[2-[[2-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]-2-oxoethyl]benzamide
CID 15696971
(5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155554664
N-[(5Z)-5-(2-chloro-6-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzamide
CID 1585099
2-chloro-N-[(5E)-5-[(4-chlorophenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 5822995

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The IUPAC name of N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 6511112) is N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.
What is the SMILES notation for N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The canonical SMILES for N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The InChIKey is VCGAKNVBSYIHOV-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c22-16-10-5-4-9-15(16)13-17-20(28)25(21(29)30-17)12-6-11-18(26)23-24-19(27)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,23,26)(H,24,27)/b17-13-.
What are the key properties of N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 459.98 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 6511112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).