4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C12H12ClN3O4S — CID 53291565

IUPAC4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1c([O-])on[n+]1C
InChIInChI=1S/C12H12ClN3O4S/c1-16-11(12(18)20-15-16)21-6-10(17)14-8-5-7(13)3-4-9(8)19-2/h3-5H,6H2,1-2H3,(H-,14,15,17,18)
InChIKeyUJALSHGKWMNLJG-UHFFFAOYSA-N
MW329.77 g/mol
LogP0.97
Rot. Bonds5

About 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291565) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291565
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1c([O-])on[n+]1C
InChIInChI=1S/C12H12ClN3O4S/c1-16-11(12(18)20-15-16)21-6-10(17)14-8-5-7(13)3-4-9(8)19-2/h3-5H,6H2,1-2H3,(H-,14,15,17,18)
InChIKeyUJALSHGKWMNLJG-UHFFFAOYSA-N
XLogP0.97
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 50.97
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-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292383
N-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428388
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 102629880
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401524
N-(5-chloro-2-methoxyphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705878
2-(3-aminopropylsulfanyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 66217565
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 35540790
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682314
N-(5-chloro-2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755341
N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1457504
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53291565) is 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is COc1ccc(Cl)cc1NC(=O)CSc1c([O-])on[n+]1C.
What is the InChIKey of 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is UJALSHGKWMNLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-16-11(12(18)20-15-16)21-6-10(17)14-8-5-7(13)3-4-9(8)19-2/h3-5H,6H2,1-2H3,(H-,14,15,17,18).
What are the key properties of 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 329.77 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).