4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline

C25H21FN2OS — CID 10621843

IUPAC4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CNc4ccc(F)cc4)ccc32)cc1
InChIInChI=1S/C25H21FN2OS/c1-29-21-13-6-17(7-14-21)25-23-15-12-20(16-27-19-10-8-18(26)9-11-19)28(23)22-4-2-3-5-24(22)30-25/h2-15,25,27H,16H2,1H3
InChIKeyLHLNOEZNOVWYGN-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.43
Rot. Bonds5

About 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline

4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline (PubChem CID 10621843) has the molecular formula C25H21FN2OS and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline
PubChem CID10621843
Molecular FormulaC25H21FN2OS
Molecular Weight416.52 g/mol
Exact Mass416.14
IUPAC Name4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CNc4ccc(F)cc4)ccc32)cc1
InChIInChI=1S/C25H21FN2OS/c1-29-21-13-6-17(7-14-21)25-23-15-12-20(16-27-19-10-8-18(26)9-11-19)28(23)22-4-2-3-5-24(22)30-25/h2-15,25,27H,16H2,1H3
InChIKeyLHLNOEZNOVWYGN-UHFFFAOYSA-N
XLogP6.43
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline (CID 10621843) is 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline is COc1ccc(C2Sc3ccccc3-n3c(CNc4ccc(F)cc4)ccc32)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline?
The InChIKey is LHLNOEZNOVWYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2OS/c1-29-21-13-6-17(7-14-21)25-23-15-12-20(16-27-19-10-8-18(26)9-11-19)28(23)22-4-2-3-5-24(22)30-25/h2-15,25,27H,16H2,1H3.
What are the key properties of 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline?
4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline has a molecular weight of 416.52 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]aniline is sourced from PubChem (CID 10621843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).