benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate

C22H26N2O2S — CID 10385253

IUPACbenzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate
SMILESCC(C)(C)N1CCC(C(=O)OCc2ccccc2)S/C1=N\c1ccccc1
InChIInChI=1S/C22H26N2O2S/c1-22(2,3)24-15-14-19(20(25)26-16-17-10-6-4-7-11-17)27-21(24)23-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/b23-21-
InChIKeyBEHGWDQEQUJIQN-LNVKXUELSA-N
MW382.53 g/mol
LogP5.02
Rot. Bonds4

About benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate

benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate (PubChem CID 10385253) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate
PubChem CID10385253
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Namebenzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate
SMILESCC(C)(C)N1CCC(C(=O)OCc2ccccc2)S/C1=N\c1ccccc1
InChIInChI=1S/C22H26N2O2S/c1-22(2,3)24-15-14-19(20(25)26-16-17-10-6-4-7-11-17)27-21(24)23-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/b23-21-
InChIKeyBEHGWDQEQUJIQN-LNVKXUELSA-N
XLogP5.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4S)-1-tert-butyl-3-phenyl-2-phenylimino-1,3-diazinane-4-carboxylate
CID 10411049
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate
CID 174994192
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
benzyl 1,3-dioxole-2-carboxylate
CID 91151024

Frequently Asked Questions

What is the IUPAC name of benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate?
The IUPAC name of benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate (CID 10385253) is benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate.
What is the SMILES notation for benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate?
The canonical SMILES for benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate is CC(C)(C)N1CCC(C(=O)OCc2ccccc2)S/C1=N\c1ccccc1.
What is the InChIKey of benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate?
The InChIKey is BEHGWDQEQUJIQN-LNVKXUELSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-22(2,3)24-15-14-19(20(25)26-16-17-10-6-4-7-11-17)27-21(24)23-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/b23-21-.
What are the key properties of benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate?
benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate has a molecular weight of 382.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate is sourced from PubChem (CID 10385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).