4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C19H18ClN3O3S — CID 53292525

IUPAC4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H18ClN3O3S/c1-3-16(17(24)21-15-11-7-10-14(20)12(15)2)27-18-19(25)26-22-23(18)13-8-5-4-6-9-13/h4-11,16H,3H2,1-2H3,(H-,21,22,24,25)
InChIKeyRUPJWNFYQCEXIU-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.50
Rot. Bonds6

About 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53292525) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53292525
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C19H18ClN3O3S/c1-3-16(17(24)21-15-11-7-10-14(20)12(15)2)27-18-19(25)26-22-23(18)13-8-5-4-6-9-13/h4-11,16H,3H2,1-2H3,(H-,21,22,24,25)
InChIKeyRUPJWNFYQCEXIU-UHFFFAOYSA-N
XLogP3.50
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293337
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292533
4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
4-[1-(4-carboxyanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292861
N-(3-chloro-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21232483
4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292695
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
4-[1-[[3-ethoxycarbonyl-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293633
4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53292989

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53292525) is 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is RUPJWNFYQCEXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-3-16(17(24)21-15-11-7-10-14(20)12(15)2)27-18-19(25)26-22-23(18)13-8-5-4-6-9-13/h4-11,16H,3H2,1-2H3,(H-,21,22,24,25).
What are the key properties of 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 403.89 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).