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

C26H20F3NO2S — CID 10837975

IUPAC4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Sc3ccc(C(F)(F)F)cc3-n3cccc32)cc1
InChIInChI=1S/C26H20F3NO2S/c1-31-20-10-5-17(6-11-20)25(18-7-12-21(32-2)13-8-18)24-4-3-15-30(24)22-16-19(26(27,28)29)9-14-23(22)33-25/h3-16H,1-2H3
InChIKeyMDSCXTNAHUNHTJ-UHFFFAOYSA-N
MW467.51 g/mol
LogP6.91
Rot. Bonds4

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

4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine (PubChem CID 10837975) has the molecular formula C26H20F3NO2S and a molecular weight of 467.51 g/mol. Its IUPAC name is 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
PubChem CID10837975
Molecular FormulaC26H20F3NO2S
Molecular Weight467.51 g/mol
Exact Mass467.12
IUPAC Name4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Sc3ccc(C(F)(F)F)cc3-n3cccc32)cc1
InChIInChI=1S/C26H20F3NO2S/c1-31-20-10-5-17(6-11-20)25(18-7-12-21(32-2)13-8-18)24-4-3-15-30(24)22-16-19(26(27,28)29)9-14-23(22)33-25/h3-16H,1-2H3
InChIKeyMDSCXTNAHUNHTJ-UHFFFAOYSA-N
XLogP6.91
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
The IUPAC name of 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine (CID 10837975) is 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine is COc1ccc(C2(c3ccc(OC)cc3)Sc3ccc(C(F)(F)F)cc3-n3cccc32)cc1.
What is the InChIKey of 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
The InChIKey is MDSCXTNAHUNHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO2S/c1-31-20-10-5-17(6-11-20)25(18-7-12-21(32-2)13-8-18)24-4-3-15-30(24)22-16-19(26(27,28)29)9-14-23(22)33-25/h3-16H,1-2H3.
What are the key properties of 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine?
4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine has a molecular weight of 467.51 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-methoxyphenyl)-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 10837975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).