tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate

C15H22N2O3S — CID 155820239

IUPACtert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate
SMILES[H]N=S1(=O)CCN(C(=O)OC(C)(C)C)C(c2ccccc2)C1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(18)17-9-10-21(16,19)11-13(17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3
InChIKeyYUWUKGZBBXWWJN-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate

tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate (PubChem CID 155820239) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate
PubChem CID155820239
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate
SMILES[H]N=S1(=O)CCN(C(=O)OC(C)(C)C)C(c2ccccc2)C1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(18)17-9-10-21(16,19)11-13(17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3
InChIKeyYUWUKGZBBXWWJN-UHFFFAOYSA-N
XLogP3.03
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate (CID 155820239) is tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate is [H]N=S1(=O)CCN(C(=O)OC(C)(C)C)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate?
The InChIKey is YUWUKGZBBXWWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(18)17-9-10-21(16,19)11-13(17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3.
What are the key properties of tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate?
tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-imino-1-oxo-3-phenyl-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 155820239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).