3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C17H15ClN4O2S4 — CID 18865013

IUPAC3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)s1
InChIInChI=1S/C17H15ClN4O2S4/c1-2-26-16-21-20-15(28-16)19-13(23)7-8-22-14(24)12(27-17(22)25)9-10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20,23)/b12-9-
InChIKeyPCOJSZBUYHHZRU-XFXZXTDPSA-N
MW471.05 g/mol
LogP4.53
Rot. Bonds7

About 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 18865013) has the molecular formula C17H15ClN4O2S4 and a molecular weight of 471.05 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID18865013
Molecular FormulaC17H15ClN4O2S4
Molecular Weight471.05 g/mol
Exact Mass469.98
IUPAC Name3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)s1
InChIInChI=1S/C17H15ClN4O2S4/c1-2-26-16-21-20-15(28-16)19-13(23)7-8-22-14(24)12(27-17(22)25)9-10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20,23)/b12-9-
InChIKeyPCOJSZBUYHHZRU-XFXZXTDPSA-N
XLogP4.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18865012
3-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4553147
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6391593
4-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6387157
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864701
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 18864753
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 18864936
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3095985
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 18864941
N-(4-chlorophenyl)-3-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2894530
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16629639
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide
CID 2049106

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 18865013) is 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)s1.
What is the InChIKey of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is PCOJSZBUYHHZRU-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H15ClN4O2S4/c1-2-26-16-21-20-15(28-16)19-13(23)7-8-22-14(24)12(27-17(22)25)9-10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20,23)/b12-9-.
What are the key properties of 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 471.05 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 18865013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).