methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate

C20H24N2O4S — CID 3667048

IUPACmethyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
SMILESCOC(=O)CCCCCN1C(=O)CCSC1c1ccc2cccc(O)c2n1
InChIInChI=1S/C20H24N2O4S/c1-26-18(25)8-3-2-4-12-22-17(24)11-13-27-20(22)15-10-9-14-6-5-7-16(23)19(14)21-15/h5-7,9-10,20,23H,2-4,8,11-13H2,1H3
InChIKeyPNBPVADHVPIAKR-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.64
Rot. Bonds7

About methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate

methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate (PubChem CID 3667048) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
PubChem CID3667048
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
SMILESCOC(=O)CCCCCN1C(=O)CCSC1c1ccc2cccc(O)c2n1
InChIInChI=1S/C20H24N2O4S/c1-26-18(25)8-3-2-4-12-22-17(24)11-13-27-20(22)15-10-9-14-6-5-7-16(23)19(14)21-15/h5-7,9-10,20,23H,2-4,8,11-13H2,1H3
InChIKeyPNBPVADHVPIAKR-UHFFFAOYSA-N
XLogP3.64
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate with MolForge

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Related Compounds

methyl 6-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
CID 3806298
methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate
CID 3747714
N-[3-[3-(4-oxo-2-pyridin-2-yl-1,3-thiazinan-3-yl)propoxy]phenyl]acetamide
CID 3810441
methyl 3-(4-oxo-2-thiophen-2-yl-1,3-thiazolidin-3-yl)propanoate
CID 3873645
methyl 3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3402208
ethyl 6-[4-oxo-2-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazolidin-3-yl]hexanoate
CID 12777426
(4S)-2-(8-hydroxyquinolin-2-yl)-1,3-thiazolidine-4-carboxylic acid
CID 91623324
3-(2-methoxyethyl)-2-quinolin-2-yl-1,3-thiazolidin-4-one
CID 4645389
methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 90451595
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295959
methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate
CID 14749903
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
The IUPAC name of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate (CID 3667048) is methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate.
What is the SMILES notation for methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
The canonical SMILES for methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate is COC(=O)CCCCCN1C(=O)CCSC1c1ccc2cccc(O)c2n1.
What is the InChIKey of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
The InChIKey is PNBPVADHVPIAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-18(25)8-3-2-4-12-22-17(24)11-13-27-20(22)15-10-9-14-6-5-7-16(23)19(14)21-15/h5-7,9-10,20,23H,2-4,8,11-13H2,1H3.
What are the key properties of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate has a molecular weight of 388.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate is sourced from PubChem (CID 3667048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).