N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

C24H17N3O4S — CID 43974028

IUPACN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)cc1
InChIInChI=1S/C24H17N3O4S/c1-32-16-9-6-14(7-10-16)12-21-26-27-24(31-21)25-22(28)19-13-18-17-5-3-2-4-15(17)8-11-20(18)30-23(19)29/h2-11,13H,12H2,1H3,(H,25,27,28)
InChIKeyJXBVJZXIOSTLCY-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.89
Rot. Bonds5

About N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 43974028) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID43974028
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)cc1
InChIInChI=1S/C24H17N3O4S/c1-32-16-9-6-14(7-10-16)12-21-26-27-24(31-21)25-22(28)19-13-18-17-5-3-2-4-15(17)8-11-20(18)30-23(19)29/h2-11,13H,12H2,1H3,(H,25,27,28)
InChIKeyJXBVJZXIOSTLCY-UHFFFAOYSA-N
XLogP4.89
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 16917551
N-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 16917380
3-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
CID 43973484
3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
CID 43974843
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 41226071
3-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43974075
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 43976714
2,6-difluoro-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974057
7-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43973948
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 43977553
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (CID 43974028) is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is CSc1ccc(Cc2nnc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)o2)cc1.
What is the InChIKey of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is JXBVJZXIOSTLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c1-32-16-9-6-14(7-10-16)12-21-26-27-24(31-21)25-22(28)19-13-18-17-5-3-2-4-15(17)8-11-20(18)30-23(19)29/h2-11,13H,12H2,1H3,(H,25,27,28).
What are the key properties of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43974028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).