[carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate

C15H15N3O6S — CID 87816012

IUPAC[carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOc1ccc(-c2noc(C)c2C(=O)OC(=O)N(SC)C(N)=O)cc1
InChIInChI=1S/C15H15N3O6S/c1-8-11(13(19)23-15(21)18(25-3)14(16)20)12(17-24-8)9-4-6-10(22-2)7-5-9/h4-7H,1-3H3,(H2,16,20)
InChIKeyRITFQWVVFIRDEQ-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.59
Rot. Bonds4

About [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate

[carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 87816012) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID87816012
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name[carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOc1ccc(-c2noc(C)c2C(=O)OC(=O)N(SC)C(N)=O)cc1
InChIInChI=1S/C15H15N3O6S/c1-8-11(13(19)23-15(21)18(25-3)14(16)20)12(17-24-8)9-4-6-10(22-2)7-5-9/h4-7H,1-3H3,(H2,16,20)
InChIKeyRITFQWVVFIRDEQ-UHFFFAOYSA-N
XLogP2.59
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]-(1H-pyrrol-3-yl)methanone
CID 141166162
3-(4-methoxyphenyl)-5-methyl-4-methylsulfanyl-1,2-oxazole
CID 68883545
3-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805521
N-[1-(4-methoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 17330097
ethyl 4-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 132531249
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
CID 57466746
2-(4-methylphenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614298
N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962983
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16580445
N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60532703
bis[3-(3-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 174684949

Frequently Asked Questions

What is the IUPAC name of [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 87816012) is [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate is COc1ccc(-c2noc(C)c2C(=O)OC(=O)N(SC)C(N)=O)cc1.
What is the InChIKey of [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is RITFQWVVFIRDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-8-11(13(19)23-15(21)18(25-3)14(16)20)12(17-24-8)9-4-6-10(22-2)7-5-9/h4-7H,1-3H3,(H2,16,20).
What are the key properties of [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl(methylsulfanyl)carbamoyl] 3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 87816012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).