2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

C20H19ClN4O3S3 — CID 135630347

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cc(/C(C)=N\NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)ccc1O
InChIInChI=1S/C20H19ClN4O3S3/c1-12(14-5-8-16(26)17(9-14)28-2)22-23-18(27)11-30-20-25-24-19(31-20)29-10-13-3-6-15(21)7-4-13/h3-9,26H,10-11H2,1-2H3,(H,23,27)/b22-12-
InChIKeyNDKAIUUVANFQMC-UUYOSTAYSA-N
MW495.05 g/mol
LogP4.83
Rot. Bonds9

About 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 135630347) has the molecular formula C20H19ClN4O3S3 and a molecular weight of 495.05 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
PubChem CID135630347
Molecular FormulaC20H19ClN4O3S3
Molecular Weight495.05 g/mol
Exact Mass494.03
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cc(/C(C)=N\NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)ccc1O
InChIInChI=1S/C20H19ClN4O3S3/c1-12(14-5-8-16(26)17(9-14)28-2)22-23-18(27)11-30-20-25-24-19(31-20)29-10-13-3-6-15(21)7-4-13/h3-9,26H,10-11H2,1-2H3,(H,23,27)/b22-12-
InChIKeyNDKAIUUVANFQMC-UUYOSTAYSA-N
XLogP4.83
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (CID 135630347) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is COc1cc(/C(C)=N\NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)ccc1O.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is NDKAIUUVANFQMC-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S3/c1-12(14-5-8-16(26)17(9-14)28-2)22-23-18(27)11-30-20-25-24-19(31-20)29-10-13-3-6-15(21)7-4-13/h3-9,26H,10-11H2,1-2H3,(H,23,27)/b22-12-.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 495.05 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135630347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).