methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate

C12H13NO2S2 — CID 154102003

IUPACmethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
SMILESCOC(=O)CC1Sc2ccccc2N=C1SC
InChIInChI=1S/C12H13NO2S2/c1-15-11(14)7-10-12(16-2)13-8-5-3-4-6-9(8)17-10/h3-6,10H,7H2,1-2H3
InChIKeyRFHFVMBFYHFLRA-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.12
Rot. Bonds2

About methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate

methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate (PubChem CID 154102003) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
PubChem CID154102003
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Namemethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
SMILESCOC(=O)CC1Sc2ccccc2N=C1SC
InChIInChI=1S/C12H13NO2S2/c1-15-11(14)7-10-12(16-2)13-8-5-3-4-6-9(8)17-10/h3-6,10H,7H2,1-2H3
InChIKeyRFHFVMBFYHFLRA-UHFFFAOYSA-N
XLogP3.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate (CID 154102003) is methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate is COC(=O)CC1Sc2ccccc2N=C1SC.
What is the InChIKey of methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is RFHFVMBFYHFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-15-11(14)7-10-12(16-2)13-8-5-3-4-6-9(8)17-10/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 267.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 154102003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).