4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine

C23H17NS — CID 10688467

IUPAC4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine
SMILESc1ccc(C2(c3ccccc3)Sc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C23H17NS/c1-3-10-18(11-4-1)23(19-12-5-2-6-13-19)22-16-9-17-24(22)20-14-7-8-15-21(20)25-23/h1-17H
InChIKeyZBNHISGECXNIIA-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.87
Rot. Bonds2

About 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine

4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine (PubChem CID 10688467) has the molecular formula C23H17NS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine
PubChem CID10688467
Molecular FormulaC23H17NS
Molecular Weight339.46 g/mol
Exact Mass339.11
IUPAC Name4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine
SMILESc1ccc(C2(c3ccccc3)Sc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C23H17NS/c1-3-10-18(11-4-1)23(19-12-5-2-6-13-19)22-16-9-17-24(22)20-14-7-8-15-21(20)25-23/h1-17H
InChIKeyZBNHISGECXNIIA-UHFFFAOYSA-N
XLogP5.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine 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 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
The IUPAC name of 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine (CID 10688467) is 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine is c1ccc(C2(c3ccccc3)Sc3ccccc3-n3cccc32)cc1.
What is the InChIKey of 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
The InChIKey is ZBNHISGECXNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NS/c1-3-10-18(11-4-1)23(19-12-5-2-6-13-19)22-16-9-17-24(22)20-14-7-8-15-21(20)25-23/h1-17H.
What are the key properties of 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine has a molecular weight of 339.46 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 10688467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).