7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

C20H16N2O4S — CID 7816378

IUPAC7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc2c(CSc3nnc(-c4ccc(C)cc4)o3)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O4S/c1-12-3-5-13(6-4-12)19-21-22-20(26-19)27-11-14-9-18(23)25-17-10-15(24-2)7-8-16(14)17/h3-10H,11H2,1-2H3
InChIKeyXJBMPQVQZUJRGI-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.45
Rot. Bonds5

About 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one

7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7816378) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
PubChem CID7816378
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc2c(CSc3nnc(-c4ccc(C)cc4)o3)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O4S/c1-12-3-5-13(6-4-12)19-21-22-20(26-19)27-11-14-9-18(23)25-17-10-15(24-2)7-8-16(14)17/h3-10H,11H2,1-2H3
InChIKeyXJBMPQVQZUJRGI-UHFFFAOYSA-N
XLogP4.45
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.45
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

7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 5210794
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2579360
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4823724
6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7826422
N,N-diethyl-3-[5-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2412776
4-ethyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
CID 38829443
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
2-(4-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7644573
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 3431081
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27736334

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one (CID 7816378) is 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one is COc1ccc2c(CSc3nnc(-c4ccc(C)cc4)o3)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is XJBMPQVQZUJRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-12-3-5-13(6-4-12)19-21-22-20(26-19)27-11-14-9-18(23)25-17-10-15(24-2)7-8-16(14)17/h3-10H,11H2,1-2H3.
What are the key properties of 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one?
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 380.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7816378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).