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

C17H12ClN3O6S — CID 55340789

IUPAC(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(OC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O6S/c1-25-12-6-7-14(13(8-12)21(23)24)26-15(22)9-28-17-20-19-16(27-17)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyNAMUMFQTTFWTCH-UHFFFAOYSA-N
MW421.82 g/mol
LogP4.00
Rot. Bonds7

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

(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 55340789) has the molecular formula C17H12ClN3O6S and a molecular weight of 421.82 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID55340789
Molecular FormulaC17H12ClN3O6S
Molecular Weight421.82 g/mol
Exact Mass421.01
IUPAC Name(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(OC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O6S/c1-25-12-6-7-14(13(8-12)21(23)24)26-15(22)9-28-17-20-19-16(27-17)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
InChIKeyNAMUMFQTTFWTCH-UHFFFAOYSA-N
XLogP4.00
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266344
(2-fluorophenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78776785
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33079243
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4313387
(7-methoxy-2-oxochromen-4-yl)methyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 5210794
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]acetamide
CID 60582141
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55581358
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 26660427

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 55340789) is (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1ccc(OC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is NAMUMFQTTFWTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O6S/c1-25-12-6-7-14(13(8-12)21(23)24)26-15(22)9-28-17-20-19-16(27-17)10-2-4-11(18)5-3-10/h2-8H,9H2,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 421.82 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55340789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).