methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate

C19H17ClN4O3S — CID 100759141

IUPACmethyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2nc(-c3ccc(C)cc3)no2)ccc1Cl
InChIInChI=1S/C19H17ClN4O3S/c1-11-3-5-12(6-4-11)17-23-16(27-24-17)10-21-19(28)22-13-7-8-15(20)14(9-13)18(25)26-2/h3-9H,10H2,1-2H3,(H2,21,22,28)
InChIKeyQHNDKMLMFBYTOP-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate

methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate (PubChem CID 100759141) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
PubChem CID100759141
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Namemethyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCc2nc(-c3ccc(C)cc3)no2)ccc1Cl
InChIInChI=1S/C19H17ClN4O3S/c1-11-3-5-12(6-4-11)17-23-16(27-24-17)10-21-19(28)22-13-7-8-15(20)14(9-13)18(25)26-2/h3-9H,10H2,1-2H3,(H2,21,22,28)
InChIKeyQHNDKMLMFBYTOP-UHFFFAOYSA-N
XLogP3.97
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
CID 100761000
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100758617
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100759097
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate (CID 100759141) is methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NCc2nc(-c3ccc(C)cc3)no2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
The InChIKey is QHNDKMLMFBYTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-11-3-5-12(6-4-11)17-23-16(27-24-17)10-21-19(28)22-13-7-8-15(20)14(9-13)18(25)26-2/h3-9H,10H2,1-2H3,(H2,21,22,28).
What are the key properties of methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate has a molecular weight of 416.89 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100759141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).