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

C18H13Cl3N4OS3 — CID 6863792

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H13Cl3N4OS3/c19-12-6-4-11(5-7-12)9-27-17-24-25-18(29-17)28-10-16(26)23-22-8-13-14(20)2-1-3-15(13)21/h1-8H,9-10H2,(H,23,26)/b22-8+
InChIKeyXGQMTOJDEWDFKW-GZIVZEMBSA-N
MW503.89 g/mol
LogP6.03
Rot. Bonds8

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

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide (PubChem CID 6863792) has the molecular formula C18H13Cl3N4OS3 and a molecular weight of 503.89 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
PubChem CID6863792
Molecular FormulaC18H13Cl3N4OS3
Molecular Weight503.89 g/mol
Exact Mass501.93
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C18H13Cl3N4OS3/c19-12-6-4-11(5-7-12)9-27-17-24-25-18(29-17)28-10-16(26)23-22-8-13-14(20)2-1-3-15(13)21/h1-8H,9-10H2,(H,23,26)/b22-8+
InChIKeyXGQMTOJDEWDFKW-GZIVZEMBSA-N
XLogP6.03
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 56.03
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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide (CID 6863792) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
The InChIKey is XGQMTOJDEWDFKW-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H13Cl3N4OS3/c19-12-6-4-11(5-7-12)9-27-17-24-25-18(29-17)28-10-16(26)23-22-8-13-14(20)2-1-3-15(13)21/h1-8H,9-10H2,(H,23,26)/b22-8+.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide has a molecular weight of 503.89 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(E)-(2,6-dichlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6863792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).