methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate

C14H17NO2S2 — CID 14234715

IUPACmethyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate
SMILESCOC(=O)CN1C(=S)C(C(C)C)Sc2ccccc21
InChIInChI=1S/C14H17NO2S2/c1-9(2)13-14(18)15(8-12(16)17-3)10-6-4-5-7-11(10)19-13/h4-7,9,13H,8H2,1-3H3
InChIKeyJYXDCJMNQLSQJV-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate

methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate (PubChem CID 14234715) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate
PubChem CID14234715
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Namemethyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate
SMILESCOC(=O)CN1C(=S)C(C(C)C)Sc2ccccc21
InChIInChI=1S/C14H17NO2S2/c1-9(2)13-14(18)15(8-12(16)17-3)10-6-4-5-7-11(10)19-13/h4-7,9,13H,8H2,1-3H3
InChIKeyJYXDCJMNQLSQJV-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate (CID 14234715) is methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate is COC(=O)CN1C(=S)C(C(C)C)Sc2ccccc21.
What is the InChIKey of methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate?
The InChIKey is JYXDCJMNQLSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-9(2)13-14(18)15(8-12(16)17-3)10-6-4-5-7-11(10)19-13/h4-7,9,13H,8H2,1-3H3.
What are the key properties of methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate?
methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate has a molecular weight of 295.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 14234715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).