4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine

C24H16F3NS — CID 10597519

IUPAC4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
SMILESFC(F)(F)c1ccc2c(c1)-n1cccc1C(c1ccccc1)(c1ccccc1)S2
InChIInChI=1S/C24H16F3NS/c25-24(26,27)19-13-14-21-20(16-19)28-15-7-12-22(28)23(29-21,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
InChIKeyLUNBJPOQNBTMJW-UHFFFAOYSA-N
MW407.46 g/mol
LogP6.89
Rot. Bonds2

About 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine

4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine (PubChem CID 10597519) has the molecular formula C24H16F3NS and a molecular weight of 407.46 g/mol. Its IUPAC name is 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
PubChem CID10597519
Molecular FormulaC24H16F3NS
Molecular Weight407.46 g/mol
Exact Mass407.10
IUPAC Name4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
SMILESFC(F)(F)c1ccc2c(c1)-n1cccc1C(c1ccccc1)(c1ccccc1)S2
InChIInChI=1S/C24H16F3NS/c25-24(26,27)19-13-14-21-20(16-19)28-15-7-12-22(28)23(29-21,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
InChIKeyLUNBJPOQNBTMJW-UHFFFAOYSA-N
XLogP6.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
The IUPAC name of 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine (CID 10597519) is 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine is FC(F)(F)c1ccc2c(c1)-n1cccc1C(c1ccccc1)(c1ccccc1)S2.
What is the InChIKey of 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
The InChIKey is LUNBJPOQNBTMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NS/c25-24(26,27)19-13-14-21-20(16-19)28-15-7-12-22(28)23(29-21,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H.
What are the key properties of 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine has a molecular weight of 407.46 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 10597519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).