N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide

C18H17ClN4OS2 — CID 2488042

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide
SMILES[H]/N=c1\sc(CC)nn1CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS2/c1-2-17-22-23(18(20)26-17)11-16(24)21-14-5-3-4-6-15(14)25-13-9-7-12(19)8-10-13/h3-10,20H,2,11H2,1H3,(H,21,24)/b20-18-
InChIKeyJKJVIRUDCKHZTQ-ZZEZOPTASA-N
MW404.95 g/mol
LogP4.43
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide (PubChem CID 2488042) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide
PubChem CID2488042
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide
SMILES[H]/N=c1\sc(CC)nn1CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4OS2/c1-2-17-22-23(18(20)26-17)11-16(24)21-14-5-3-4-6-15(14)25-13-9-7-12(19)8-10-13/h3-10,20H,2,11H2,1H3,(H,21,24)/b20-18-
InChIKeyJKJVIRUDCKHZTQ-ZZEZOPTASA-N
XLogP4.43
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19529280
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19523011
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4858269
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19527008
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 3905092
N-(1,3-benzodioxol-5-yl)-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide;hydrochloride
CID 42914746
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 3955364
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3886099
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 43025777
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 19529284

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide (CID 2488042) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide is [H]/N=c1\sc(CC)nn1CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide?
The InChIKey is JKJVIRUDCKHZTQ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-2-17-22-23(18(20)26-17)11-16(24)21-14-5-3-4-6-15(14)25-13-9-7-12(19)8-10-13/h3-10,20H,2,11H2,1H3,(H,21,24)/b20-18-.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide has a molecular weight of 404.95 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide is sourced from PubChem (CID 2488042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).