[4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate

C16H10ClNO2S2 — CID 118509702

IUPAC[4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(=S)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C16H10ClNO2S2/c1-9(19)20-12-5-2-10(3-6-12)16-18-15(21)13-8-11(17)4-7-14(13)22-16/h2-8H,1H3
InChIKeyAAIHBQYGAIBMFS-UHFFFAOYSA-N
MW347.85 g/mol
LogP5.27
Rot. Bonds2

About [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate

[4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate (PubChem CID 118509702) has the molecular formula C16H10ClNO2S2 and a molecular weight of 347.85 g/mol. Its IUPAC name is [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
PubChem CID118509702
Molecular FormulaC16H10ClNO2S2
Molecular Weight347.85 g/mol
Exact Mass346.98
IUPAC Name[4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(=S)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C16H10ClNO2S2/c1-9(19)20-12-5-2-10(3-6-12)16-18-15(21)13-8-11(17)4-7-14(13)22-16/h2-8H,1H3
InChIKeyAAIHBQYGAIBMFS-UHFFFAOYSA-N
XLogP5.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.27
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'}

Analyze [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] 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 [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate (CID 118509702) is [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc(=S)c3cc(Cl)ccc3s2)cc1.
What is the InChIKey of [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
The InChIKey is AAIHBQYGAIBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2S2/c1-9(19)20-12-5-2-10(3-6-12)16-18-15(21)13-8-11(17)4-7-14(13)22-16/h2-8H,1H3.
What are the key properties of [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate?
[4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate has a molecular weight of 347.85 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate is sourced from PubChem (CID 118509702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).