methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate

C16H15N3O6S2 — CID 135813382

IUPACmethyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H15N3O6S2/c1-25-14(21)9-10-8-13(20)18-16(17-10)26-7-6-19-15(22)11-4-2-3-5-12(11)27(19,23)24/h2-5,8H,6-7,9H2,1H3,(H,17,18,20)
InChIKeyFJJJJDLLBMBFRE-UHFFFAOYSA-N
MW409.45 g/mol
LogP0.42
Rot. Bonds6

About methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate (PubChem CID 135813382) has the molecular formula C16H15N3O6S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate
PubChem CID135813382
Molecular FormulaC16H15N3O6S2
Molecular Weight409.45 g/mol
Exact Mass409.04
IUPAC Namemethyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3S2(=O)=O)n1
InChIInChI=1S/C16H15N3O6S2/c1-25-14(21)9-10-8-13(20)18-16(17-10)26-7-6-19-15(22)11-4-2-3-5-12(11)27(19,23)24/h2-5,8H,6-7,9H2,1H3,(H,17,18,20)
InChIKeyFJJJJDLLBMBFRE-UHFFFAOYSA-N
XLogP0.42
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate (CID 135813382) is methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3S2(=O)=O)n1.
What is the InChIKey of methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate?
The InChIKey is FJJJJDLLBMBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S2/c1-25-14(21)9-10-8-13(20)18-16(17-10)26-7-6-19-15(22)11-4-2-3-5-12(11)27(19,23)24/h2-5,8H,6-7,9H2,1H3,(H,17,18,20).
What are the key properties of methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate?
methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate has a molecular weight of 409.45 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135813382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).