methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate

C17H19N3O3S — CID 3747714

IUPACmethyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)CCSC1c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H19N3O3S/c1-23-15(22)7-9-20-14(21)8-10-24-17(20)13-11-18-16(19-13)12-5-3-2-4-6-12/h2-6,11,17H,7-10H2,1H3,(H,18,19)
InChIKeyUYRRRTVJDMQVPC-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.60
Rot. Bonds5

About methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate

methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate (PubChem CID 3747714) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate
PubChem CID3747714
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)CCSC1c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H19N3O3S/c1-23-15(22)7-9-20-14(21)8-10-24-17(20)13-11-18-16(19-13)12-5-3-2-4-6-12/h2-6,11,17H,7-10H2,1H3,(H,18,19)
InChIKeyUYRRRTVJDMQVPC-UHFFFAOYSA-N
XLogP2.60
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate with MolForge

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Related Compounds

3-[2-(4-methoxyphenoxy)ethyl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazolidin-4-one
CID 3866351
3-(2-ethylsulfanylethyl)-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazolidin-4-one
CID 3865748
2-(2-phenyl-1H-imidazol-5-yl)-3-(3-propoxypropyl)-1,3-thiazolidin-4-one
CID 3407213
2-(2-phenyl-1H-imidazol-5-yl)-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one
CID 23825502
3-[(2,6-difluorophenyl)methyl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazolidin-4-one
CID 3865741
3-[(4-methylsulfonylphenyl)methyl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazolidin-4-one
CID 5183846
methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
CID 3667048
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
2-(3-ethoxy-4-methoxyphenyl)-3-(2-methoxyethyl)-1,3-thiazinan-4-one
CID 3600311
3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
CID 3727519
methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate
CID 67578158

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate?
The IUPAC name of methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate (CID 3747714) is methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate is COC(=O)CCN1C(=O)CCSC1c1cnc(-c2ccccc2)[nH]1.
What is the InChIKey of methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate?
The InChIKey is UYRRRTVJDMQVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-23-15(22)7-9-20-14(21)8-10-24-17(20)13-11-18-16(19-13)12-5-3-2-4-6-12/h2-6,11,17H,7-10H2,1H3,(H,18,19).
What are the key properties of methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate?
methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate has a molecular weight of 345.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazinan-3-yl]propanoate is sourced from PubChem (CID 3747714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).