methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate

C14H13Cl2N3O3S — CID 108783853

IUPACmethyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
SMILESCCNC(=S)Nc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C14H13Cl2N3O3S/c1-3-17-14(23)18-12-10(13(20)21-2)11(19-22-12)9-7(15)5-4-6-8(9)16/h4-6H,3H2,1-2H3,(H2,17,18,23)
InChIKeyMYTMNZVQHLSLNB-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.74
Rot. Bonds4

About methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate (PubChem CID 108783853) has the molecular formula C14H13Cl2N3O3S and a molecular weight of 374.25 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
PubChem CID108783853
Molecular FormulaC14H13Cl2N3O3S
Molecular Weight374.25 g/mol
Exact Mass373.01
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
SMILESCCNC(=S)Nc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC
InChIInChI=1S/C14H13Cl2N3O3S/c1-3-17-14(23)18-12-10(13(20)21-2)11(19-22-12)9-7(15)5-4-6-8(9)16/h4-6H,3H2,1-2H3,(H2,17,18,23)
InChIKeyMYTMNZVQHLSLNB-UHFFFAOYSA-N
XLogP3.74
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783852
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
methyl 5-(cyclohexylcarbamoylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783849
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
CID 108768600
methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108746345
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
methyl 3-(2,6-dichlorophenyl)-5-[[4-(methanesulfonamido)benzoyl]amino]-1,2-oxazole-4-carboxylate
CID 108768562
methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108768569
methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate
CID 108746239
methyl 3-(2,6-dichlorophenyl)-5-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108746344
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate (CID 108783853) is methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate is CCNC(=S)Nc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OC.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate?
The InChIKey is MYTMNZVQHLSLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O3S/c1-3-17-14(23)18-12-10(13(20)21-2)11(19-22-12)9-7(15)5-4-6-8(9)16/h4-6H,3H2,1-2H3,(H2,17,18,23).
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108783853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).