[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate

C17H13NO2S2 — CID 118509683

IUPAC[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(=S)c3ccccc3s2)cc1C
InChIInChI=1S/C17H13NO2S2/c1-10-9-12(7-8-14(10)20-11(2)19)17-18-16(21)13-5-3-4-6-15(13)22-17/h3-9H,1-2H3
InChIKeyPHIBETMGIGYEKN-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.93
Rot. Bonds2

About [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate

[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate (PubChem CID 118509683) has the molecular formula C17H13NO2S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
PubChem CID118509683
Molecular FormulaC17H13NO2S2
Molecular Weight327.43 g/mol
Exact Mass327.04
IUPAC Name[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(=S)c3ccccc3s2)cc1C
InChIInChI=1S/C17H13NO2S2/c1-10-9-12(7-8-14(10)20-11(2)19)17-18-16(21)13-5-3-4-6-15(13)22-17/h3-9H,1-2H3
InChIKeyPHIBETMGIGYEKN-UHFFFAOYSA-N
XLogP4.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
The IUPAC name of [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate (CID 118509683) is [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
The canonical SMILES for [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc(=S)c3ccccc3s2)cc1C.
What is the InChIKey of [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
The InChIKey is PHIBETMGIGYEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S2/c1-10-9-12(7-8-14(10)20-11(2)19)17-18-16(21)13-5-3-4-6-15(13)22-17/h3-9H,1-2H3.
What are the key properties of [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
[2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate has a molecular weight of 327.43 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate is sourced from PubChem (CID 118509683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).