methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate

C18H23N3O4S — CID 10452215

IUPACmethyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate
SMILESCOC(=O)C1CCN(C2CCCCC2)/C(=N/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C18H23N3O4S/c1-25-17(22)16-11-12-20(14-5-3-2-4-6-14)18(26-16)19-13-7-9-15(10-8-13)21(23)24/h7-10,14,16H,2-6,11-12H2,1H3/b19-18-
InChIKeyFZKHTTXGGRXMAQ-HNENSFHCSA-N
MW377.47 g/mol
LogP3.90
Rot. Bonds4

About methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate

methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate (PubChem CID 10452215) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate
PubChem CID10452215
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate
SMILESCOC(=O)C1CCN(C2CCCCC2)/C(=N/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C18H23N3O4S/c1-25-17(22)16-11-12-20(14-5-3-2-4-6-14)18(26-16)19-13-7-9-15(10-8-13)21(23)24/h7-10,14,16H,2-6,11-12H2,1H3/b19-18-
InChIKeyFZKHTTXGGRXMAQ-HNENSFHCSA-N
XLogP3.90
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2712348
methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
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methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
8-cyclohexyl-3-(4-nitrophenyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
CID 134109287
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23996195
1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone
CID 68861211
methyl (2R)-2-(4-nitrophenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52948756
(4-nitrophenyl) 6-oxothiane-2-carboxylate
CID 15485393
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate (CID 10452215) is methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate is COC(=O)C1CCN(C2CCCCC2)/C(=N/c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate?
The InChIKey is FZKHTTXGGRXMAQ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-25-17(22)16-11-12-20(14-5-3-2-4-6-14)18(26-16)19-13-7-9-15(10-8-13)21(23)24/h7-10,14,16H,2-6,11-12H2,1H3/b19-18-.
What are the key properties of methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate?
methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate is sourced from PubChem (CID 10452215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).