2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide

C18H14Cl2N4OS3 — CID 6865054

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2N4OS3/c19-14-7-4-8-15(20)13(14)9-21-22-16(25)11-27-18-24-23-17(28-18)26-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,25)/b21-9+
InChIKeyNJGAZWJRJYGIIN-ZVBGSRNCSA-N
MW469.44 g/mol
LogP5.38
Rot. Bonds8

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide (PubChem CID 6865054) has the molecular formula C18H14Cl2N4OS3 and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
PubChem CID6865054
Molecular FormulaC18H14Cl2N4OS3
Molecular Weight469.44 g/mol
Exact Mass467.97
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl2N4OS3/c19-14-7-4-8-15(20)13(14)9-21-22-16(25)11-27-18-24-23-17(28-18)26-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,25)/b21-9+
InChIKeyNJGAZWJRJYGIIN-ZVBGSRNCSA-N
XLogP5.38
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide (CID 6865054) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide is O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
The InChIKey is NJGAZWJRJYGIIN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS3/c19-14-7-4-8-15(20)13(14)9-21-22-16(25)11-27-18-24-23-17(28-18)26-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,22,25)/b21-9+.
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide has a molecular weight of 469.44 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6865054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).