2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid

C13H15NO2S2 — CID 14234716

IUPAC2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid
SMILESCC(C)C1Sc2ccccc2N(CC(=O)O)C1=S
InChIInChI=1S/C13H15NO2S2/c1-8(2)12-13(17)14(7-11(15)16)9-5-3-4-6-10(9)18-12/h3-6,8,12H,7H2,1-2H3,(H,15,16)
InChIKeyBUOPTBLQODQISS-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.04
Rot. Bonds3

About 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid

2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid (PubChem CID 14234716) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid
PubChem CID14234716
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid
SMILESCC(C)C1Sc2ccccc2N(CC(=O)O)C1=S
InChIInChI=1S/C13H15NO2S2/c1-8(2)12-13(17)14(7-11(15)16)9-5-3-4-6-10(9)18-12/h3-6,8,12H,7H2,1-2H3,(H,15,16)
InChIKeyBUOPTBLQODQISS-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid?
The IUPAC name of 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid (CID 14234716) is 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid?
The canonical SMILES for 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid is CC(C)C1Sc2ccccc2N(CC(=O)O)C1=S.
What is the InChIKey of 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid?
The InChIKey is BUOPTBLQODQISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-8(2)12-13(17)14(7-11(15)16)9-5-3-4-6-10(9)18-12/h3-6,8,12H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid?
2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid has a molecular weight of 281.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetic acid is sourced from PubChem (CID 14234716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).