2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide

C19H12BrN3O4S — CID 3913044

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H12BrN3O4S/c20-14-4-2-1-3-13(14)18-22-23-19(27-18)28-10-16(24)21-12-6-7-15-11(9-12)5-8-17(25)26-15/h1-9H,10H2,(H,21,24)
InChIKeyWBKDEHIZKAYSAA-UHFFFAOYSA-N
MW458.29 g/mol
LogP4.34
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide (PubChem CID 3913044) has the molecular formula C19H12BrN3O4S and a molecular weight of 458.29 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
PubChem CID3913044
Molecular FormulaC19H12BrN3O4S
Molecular Weight458.29 g/mol
Exact Mass456.97
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H12BrN3O4S/c20-14-4-2-1-3-13(14)18-22-23-19(27-18)28-10-16(24)21-12-6-7-15-11(9-12)5-8-17(25)26-15/h1-9H,10H2,(H,21,24)
InChIKeyWBKDEHIZKAYSAA-UHFFFAOYSA-N
XLogP4.34
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3668874
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 4026797
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1115849
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571112
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 3133373
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1114537
N-naphthalen-2-yl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4273230
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5030553
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 4298735
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3989785
2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 3386877

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide (CID 3913044) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide is O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
The InChIKey is WBKDEHIZKAYSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O4S/c20-14-4-2-1-3-13(14)18-22-23-19(27-18)28-10-16(24)21-12-6-7-15-11(9-12)5-8-17(25)26-15/h1-9H,10H2,(H,21,24).
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide has a molecular weight of 458.29 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide is sourced from PubChem (CID 3913044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).