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

C18H14Cl2N4OS3 — CID 6865723

IUPACN-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1Cl
InChIInChI=1S/C18H14Cl2N4OS3/c19-14-7-5-12(6-8-14)10-26-17-23-24-18(28-17)27-11-16(25)22-21-9-13-3-1-2-4-15(13)20/h1-9H,10-11H2,(H,22,25)/b21-9+
InChIKeySHARFILDESESQH-ZVBGSRNCSA-N
MW469.44 g/mol
LogP5.38
Rot. Bonds8

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

N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6865723) has the molecular formula C18H14Cl2N4OS3 and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID6865723
Molecular FormulaC18H14Cl2N4OS3
Molecular Weight469.44 g/mol
Exact Mass467.97
IUPAC NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1Cl
InChIInChI=1S/C18H14Cl2N4OS3/c19-14-7-5-12(6-8-14)10-26-17-23-24-18(28-17)27-11-16(25)22-21-9-13-3-1-2-4-15(13)20/h1-9H,10-11H2,(H,22,25)/b21-9+
InChIKeySHARFILDESESQH-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 N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6865723) is N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1Cl.
What is the InChIKey of N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SHARFILDESESQH-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS3/c19-14-7-5-12(6-8-14)10-26-17-23-24-18(28-17)27-11-16(25)22-21-9-13-3-1-2-4-15(13)20/h1-9H,10-11H2,(H,22,25)/b21-9+.
What are the key properties of N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]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 N-[(E)-(2-chlorophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6865723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).