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

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

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid
CID 69360819
methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
CID 69358069
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
CID 69358968
3,4-dimethoxy-N-(6-piperidin-1-yl-3-pyridinyl)-5-[(E)-prop-1-enyl]benzamide
CID 16606497
methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 18958757
methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
CID 69357544
methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
[3,4-dimethoxy-5-[(E)-prop-1-enyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 75532218
3,4-dimethoxy-5-[(E)-prop-1-enyl]-N-prop-2-enylbenzamide
CID 17456116
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3,4-dimethoxy-5-[(E)-prop-1-enyl]benzamide
CID 18161468
ethyl 4-[3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 16573483
3,4-dimethoxy-5-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 18105718

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).