methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate

C16H23NO5S — CID 69356670

IUPACmethyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OC)cc(N2CCCCS2(O)O)c1OC
InChIInChI=1S/C16H23NO5S/c1-4-7-12-10-13(16(18)22-3)11-14(15(12)21-2)17-8-5-6-9-23(17,19)20/h4,7,10-11,19-20H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyBPDPFOAXBNXCAC-QPJJXVBHSA-N
MW341.43 g/mol
LogP3.78
Rot. Bonds4

About methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate

methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate (PubChem CID 69356670) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate
PubChem CID69356670
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OC)cc(N2CCCCS2(O)O)c1OC
InChIInChI=1S/C16H23NO5S/c1-4-7-12-10-13(16(18)22-3)11-14(15(12)21-2)17-8-5-6-9-23(17,19)20/h4,7,10-11,19-20H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyBPDPFOAXBNXCAC-QPJJXVBHSA-N
XLogP3.78
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate?
The IUPAC name of methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate (CID 69356670) is methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate?
The canonical SMILES for methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate is C/C=C/c1cc(C(=O)OC)cc(N2CCCCS2(O)O)c1OC.
What is the InChIKey of methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate?
The InChIKey is BPDPFOAXBNXCAC-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-7-12-10-13(16(18)22-3)11-14(15(12)21-2)17-8-5-6-9-23(17,19)20/h4,7,10-11,19-20H,5-6,8-9H2,1-3H3/b7-4+.
What are the key properties of methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate?
methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate has a molecular weight of 341.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate is sourced from PubChem (CID 69356670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).