4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C17H13Cl2N3O4S — CID 53292383

IUPAC4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2N3O4S/c1-25-12-5-3-11(4-6-12)22-16(17(24)26-21-22)27-9-15(23)20-14-7-2-10(18)8-13(14)19/h2-8H,9H2,1H3,(H-,20,21,23,24)
InChIKeyUIGIALJUDZAXDC-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.07
Rot. Bonds6

About 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53292383) has the molecular formula C17H13Cl2N3O4S and a molecular weight of 426.28 g/mol. Its IUPAC name is 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53292383
Molecular FormulaC17H13Cl2N3O4S
Molecular Weight426.28 g/mol
Exact Mass425.00
IUPAC Name4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2N3O4S/c1-25-12-5-3-11(4-6-12)22-16(17(24)26-21-22)27-9-15(23)20-14-7-2-10(18)8-13(14)19/h2-8H,9H2,1H3,(H-,20,21,23,24)
InChIKeyUIGIALJUDZAXDC-UHFFFAOYSA-N
XLogP3.07
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291565
4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293567
4-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291845
4-[3-(5-carboxy-2-methylanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293533
4-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291355
N-(2,4-dichlorophenyl)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4990656
N-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4294773
N-(2,4-dichlorophenyl)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide
CID 53153883
4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291887
N-[(1S)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124549972
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 5201245
N-(2,4-dichlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467411

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53292383) is 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is UIGIALJUDZAXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4S/c1-25-12-5-3-11(4-6-12)22-16(17(24)26-21-22)27-9-15(23)20-14-7-2-10(18)8-13(14)19/h2-8H,9H2,1H3,(H-,20,21,23,24).
What are the key properties of 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 426.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).