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

C25H21NO2S — CID 10668635

IUPAC4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C25H21NO2S/c1-27-20-13-9-18(10-14-20)25(19-11-15-21(28-2)16-12-19)24-8-5-17-26(24)22-6-3-4-7-23(22)29-25/h3-17H,1-2H3
InChIKeyINSJQKGHKLRZAH-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.89
Rot. Bonds4

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

4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine (PubChem CID 10668635) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine
PubChem CID10668635
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C25H21NO2S/c1-27-20-13-9-18(10-14-20)25(19-11-15-21(28-2)16-12-19)24-8-5-17-26(24)22-6-3-4-7-23(22)29-25/h3-17H,1-2H3
InChIKeyINSJQKGHKLRZAH-UHFFFAOYSA-N
XLogP5.89
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.89
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)pyrrolo[2,1-c][1,4]benzothiazine?
The IUPAC name of 4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine (CID 10668635) is 4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for 4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for 4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine is COc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3cccc32)cc1.
What is the InChIKey of 4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine?
The InChIKey is INSJQKGHKLRZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-27-20-13-9-18(10-14-20)25(19-11-15-21(28-2)16-12-19)24-8-5-17-26(24)22-6-3-4-7-23(22)29-25/h3-17H,1-2H3.
What are the key properties of 4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine?
4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazine has a molecular weight of 399.52 g/mol, XLogP of 5.89, 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)pyrrolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 10668635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).