N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H13ClN4O2S2Se — CID 141363528

IUPACN-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2Cc3ccccc3[Se]2=O)s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2S2Se/c18-12-5-7-13(8-6-12)19-15(23)10-25-17-21-20-16(26-17)22-9-11-3-1-2-4-14(11)27(22)24/h1-8H,9-10H2,(H,19,23)
InChIKeyCXZTWBTVEAROSB-UHFFFAOYSA-N
MW483.86 g/mol
LogP3.07
Rot. Bonds5

About N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 141363528) has the molecular formula C17H13ClN4O2S2Se and a molecular weight of 483.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID141363528
Molecular FormulaC17H13ClN4O2S2Se
Molecular Weight483.86 g/mol
Exact Mass483.93
IUPAC NameN-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2Cc3ccccc3[Se]2=O)s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2S2Se/c18-12-5-7-13(8-6-12)19-15(23)10-25-17-21-20-16(26-17)22-9-11-3-1-2-4-14(11)27(22)24/h1-8H,9-10H2,(H,19,23)
InChIKeyCXZTWBTVEAROSB-UHFFFAOYSA-N
XLogP3.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.86
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30863368
N-(4-chlorophenyl)-2-[(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 20788211
2-[[5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 30865086
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 7692187
N-(4-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60563882
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7385409
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-phenylacetamide
CID 16899303
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 606943

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 141363528) is N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(N2Cc3ccccc3[Se]2=O)s1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is CXZTWBTVEAROSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S2Se/c18-12-5-7-13(8-6-12)19-15(23)10-25-17-21-20-16(26-17)22-9-11-3-1-2-4-14(11)27(22)24/h1-8H,9-10H2,(H,19,23).
What are the key properties of N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 483.86 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[5-(1-oxo-3H-1λ4,2-benzoselenazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 141363528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).