tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate

C22H27N3O5S — CID 154504774

IUPACtert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(c1)C(=NS(=O)C(C)(C)C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O5S/c1-12-17(13(2)30-23-12)14-9-10-16-15(11-14)18(24-31(28)22(6,7)8)19(26)25(16)20(27)29-21(3,4)5/h9-11H,1-8H3
InChIKeyJPEDMQDHIPYCMS-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate

tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate (PubChem CID 154504774) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate
PubChem CID154504774
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nametert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(c1)C(=NS(=O)C(C)(C)C)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O5S/c1-12-17(13(2)30-23-12)14-9-10-16-15(11-14)18(24-31(28)22(6,7)8)19(26)25(16)20(27)29-21(3,4)5/h9-11H,1-8H3
InChIKeyJPEDMQDHIPYCMS-UHFFFAOYSA-N
XLogP4.49
TPSA102.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate (CID 154504774) is tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate is Cc1noc(C)c1-c1ccc2c(c1)C(=NS(=O)C(C)(C)C)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate?
The InChIKey is JPEDMQDHIPYCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-12-17(13(2)30-23-12)14-9-10-16-15(11-14)18(24-31(28)22(6,7)8)19(26)25(16)20(27)29-21(3,4)5/h9-11H,1-8H3.
What are the key properties of tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate?
tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 154504774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).