methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate

C14H19NO5S — CID 135263153

IUPACmethyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CO)c(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)9-11-2-3-12(10-16)13(8-11)15-4-6-21(18,19)7-5-15/h2-3,8,16H,4-7,9-10H2,1H3
InChIKeyMGGGQSCDFGARPW-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.13
Rot. Bonds4

About methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate

methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate (PubChem CID 135263153) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate
PubChem CID135263153
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CO)c(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)9-11-2-3-12(10-16)13(8-11)15-4-6-21(18,19)7-5-15/h2-3,8,16H,4-7,9-10H2,1H3
InChIKeyMGGGQSCDFGARPW-UHFFFAOYSA-N
XLogP0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate (CID 135263153) is methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate is COC(=O)Cc1ccc(CO)c(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate?
The InChIKey is MGGGQSCDFGARPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-14(17)9-11-2-3-12(10-16)13(8-11)15-4-6-21(18,19)7-5-15/h2-3,8,16H,4-7,9-10H2,1H3.
What are the key properties of methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate?
methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate has a molecular weight of 313.38 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 135263153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).