4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

C26H20Cl2N6O6S4 — CID 6201336

IUPAC4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
SMILESO=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(Cl)cc3)C2=O)SC1=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20Cl2N6O6S4/c27-15-5-1-13(2-6-15)21(37)31-29-17(35)9-11-33-23(39)19(43-25(33)41)20-24(40)34(26(42)44-20)12-10-18(36)30-32-22(38)14-3-7-16(28)8-4-14/h1-8H,9-12H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b20-19+
InChIKeyPXLRQBXYRYLTOR-FMQUCBEESA-N
MW711.66 g/mol
LogP2.93
Rot. Bonds8

About 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (PubChem CID 6201336) has the molecular formula C26H20Cl2N6O6S4 and a molecular weight of 711.66 g/mol. Its IUPAC name is 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
PubChem CID6201336
Molecular FormulaC26H20Cl2N6O6S4
Molecular Weight711.66 g/mol
Exact Mass709.97
IUPAC Name4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
SMILESO=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(Cl)cc3)C2=O)SC1=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20Cl2N6O6S4/c27-15-5-1-13(2-6-15)21(37)31-29-17(35)9-11-33-23(39)19(43-25(33)41)20-24(40)34(26(42)44-20)12-10-18(36)30-32-22(38)14-3-7-16(28)8-4-14/h1-8H,9-12H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b20-19+
InChIKeyPXLRQBXYRYLTOR-FMQUCBEESA-N
XLogP2.93
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.66
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4756133
N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6201463
3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4756333
3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 4756527
4-chloro-N'-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4760386
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305
3-[5-[3-[3-(3,4-dichloroanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3,4-dichlorophenyl)propanamide
CID 4756031
1-N',5-N'-bis(4-chlorobenzoyl)pentanedihydrazide
CID 3361883
N'-[3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]-4-nitrobenzohydrazide
CID 3095996
2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 4756557
N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
CID 4759669
N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide
CID 4755871

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (CID 6201336) is 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(Cl)cc3)C2=O)SC1=S)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
The InChIKey is PXLRQBXYRYLTOR-FMQUCBEESA-N. The full InChI is InChI=1S/C26H20Cl2N6O6S4/c27-15-5-1-13(2-6-15)21(37)31-29-17(35)9-11-33-23(39)19(43-25(33)41)20-24(40)34(26(42)44-20)12-10-18(36)30-32-22(38)14-3-7-16(28)8-4-14/h1-8H,9-12H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b20-19+.
What are the key properties of 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?
4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide has a molecular weight of 711.66 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[3-[(5E)-5-[3-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 6201336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).