3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one

C23H14N2O4S — CID 4668510

IUPAC3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
SMILESO=C(CSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H14N2O4S/c26-19(18-12-15-7-2-4-11-20(15)28-22(18)27)13-30-23-25-24-21(29-23)17-10-5-8-14-6-1-3-9-16(14)17/h1-12H,13H2
InChIKeyYZIMVUXVABSHIT-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.97
Rot. Bonds5

About 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one

3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one (PubChem CID 4668510) has the molecular formula C23H14N2O4S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
PubChem CID4668510
Molecular FormulaC23H14N2O4S
Molecular Weight414.44 g/mol
Exact Mass414.07
IUPAC Name3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
SMILESO=C(CSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H14N2O4S/c26-19(18-12-15-7-2-4-11-20(15)28-22(18)27)13-30-23-25-24-21(29-23)17-10-5-8-14-6-1-3-9-16(14)17/h1-12H,13H2
InChIKeyYZIMVUXVABSHIT-UHFFFAOYSA-N
XLogP4.97
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 3929242
2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3668874
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
CID 9457495
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one
CID 9457523
N-(2,6-diethylphenyl)-2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3352297
3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
CID 9422192
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 4212041
3-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]chromen-2-one
CID 9422205
dimethyl 5-[[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4990658
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 7443903

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
The IUPAC name of 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one (CID 4668510) is 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
The canonical SMILES for 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one is O=C(CSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
The InChIKey is YZIMVUXVABSHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4S/c26-19(18-12-15-7-2-4-11-20(15)28-22(18)27)13-30-23-25-24-21(29-23)17-10-5-8-14-6-1-3-9-16(14)17/h1-12H,13H2.
What are the key properties of 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one?
3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one has a molecular weight of 414.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one is sourced from PubChem (CID 4668510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).