(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C21H15ClN2O6S — CID 5210794

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc2c(COC(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)cc(=O)oc2c1
InChIInChI=1S/C21H15ClN2O6S/c1-27-15-6-7-16-13(8-18(25)29-17(16)9-15)10-28-19(26)11-31-21-24-23-20(30-21)12-2-4-14(22)5-3-12/h2-9H,10-11H2,1H3
InChIKeySFRQRPFOGOXICY-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.34
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 5210794) has the molecular formula C21H15ClN2O6S and a molecular weight of 458.88 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID5210794
Molecular FormulaC21H15ClN2O6S
Molecular Weight458.88 g/mol
Exact Mass458.03
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc2c(COC(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)cc(=O)oc2c1
InChIInChI=1S/C21H15ClN2O6S/c1-27-15-6-7-16-13(8-18(25)29-17(16)9-15)10-28-19(26)11-31-21-24-23-20(30-21)12-2-4-14(22)5-3-12/h2-9H,10-11H2,1H3
InChIKeySFRQRPFOGOXICY-UHFFFAOYSA-N
XLogP4.34
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922
(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 55340789
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(3-fluorophenyl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 40910247
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4313387
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33079243
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 5210794) is (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1ccc2c(COC(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SFRQRPFOGOXICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O6S/c1-27-15-6-7-16-13(8-18(25)29-17(16)9-15)10-28-19(26)11-31-21-24-23-20(30-21)12-2-4-14(22)5-3-12/h2-9H,10-11H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 458.88 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 5210794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).