2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide

C20H13ClFN5O2S — CID 88991930

IUPAC2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cc1nnc(Cc2nc3c(Cl)cc(-c4cccc(F)c4)cc3s2)o1
InChIInChI=1S/C20H13ClFN5O2S/c21-14-7-12(11-2-1-3-13(22)6-11)8-15-20(14)25-19(30-15)10-18-27-26-17(29-18)9-16(28)24-5-4-23/h1-3,6-8H,5,9-10H2,(H,24,28)
InChIKeyUKOMNWFOJJPPJR-UHFFFAOYSA-N
MW441.88 g/mol
LogP3.91
Rot. Bonds6

About 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide

2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide (PubChem CID 88991930) has the molecular formula C20H13ClFN5O2S and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
PubChem CID88991930
Molecular FormulaC20H13ClFN5O2S
Molecular Weight441.88 g/mol
Exact Mass441.05
IUPAC Name2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cc1nnc(Cc2nc3c(Cl)cc(-c4cccc(F)c4)cc3s2)o1
InChIInChI=1S/C20H13ClFN5O2S/c21-14-7-12(11-2-1-3-13(22)6-11)8-15-20(14)25-19(30-15)10-18-27-26-17(29-18)9-16(28)24-5-4-23/h1-3,6-8H,5,9-10H2,(H,24,28)
InChIKeyUKOMNWFOJJPPJR-UHFFFAOYSA-N
XLogP3.91
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide (CID 88991930) is 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide is N#CCNC(=O)Cc1nnc(Cc2nc3c(Cl)cc(-c4cccc(F)c4)cc3s2)o1.
What is the InChIKey of 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?
The InChIKey is UKOMNWFOJJPPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O2S/c21-14-7-12(11-2-1-3-13(22)6-11)8-15-20(14)25-19(30-15)10-18-27-26-17(29-18)9-16(28)24-5-4-23/h1-3,6-8H,5,9-10H2,(H,24,28).
What are the key properties of 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide?
2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide has a molecular weight of 441.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 88991930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).