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

C18H19Cl2N3O3S — CID 108783852

IUPACmethyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=S)NC1CCCCC1
InChIInChI=1S/C18H19Cl2N3O3S/c1-25-17(24)14-15(13-11(19)8-5-9-12(13)20)23-26-16(14)22-18(27)21-10-6-3-2-4-7-10/h5,8-10H,2-4,6-7H2,1H3,(H2,21,22,27)
InChIKeyVLHCTTAGEIPWQY-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.05
Rot. Bonds4

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

methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 108783852) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID108783852
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Namemethyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=S)NC1CCCCC1
InChIInChI=1S/C18H19Cl2N3O3S/c1-25-17(24)14-15(13-11(19)8-5-9-12(13)20)23-26-16(14)22-18(27)21-10-6-3-2-4-7-10/h5,8-10H,2-4,6-7H2,1H3,(H2,21,22,27)
InChIKeyVLHCTTAGEIPWQY-UHFFFAOYSA-N
XLogP5.05
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.05
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-(cyclohexylcarbamoylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783849
methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
CID 108783853
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
CID 9146997
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
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-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate
CID 108746329
methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108768569

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 108783852) is methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=S)NC1CCCCC1.
What is the InChIKey of methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is VLHCTTAGEIPWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c1-25-17(24)14-15(13-11(19)8-5-9-12(13)20)23-26-16(14)22-18(27)21-10-6-3-2-4-7-10/h5,8-10H,2-4,6-7H2,1H3,(H2,21,22,27).
What are the key properties of methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate?
methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108783852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).