1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine

C26H24N2S — CID 10692144

IUPAC1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2n1-c1ccccc1SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N2S/c1-27(2)19-22-17-18-25-26(20-11-5-3-6-12-20,21-13-7-4-8-14-21)29-24-16-10-9-15-23(24)28(22)25/h3-18H,19H2,1-2H3
InChIKeyVXNOPNLKILRZGK-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.94
Rot. Bonds4

About 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine

1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine (PubChem CID 10692144) has the molecular formula C26H24N2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine
PubChem CID10692144
Molecular FormulaC26H24N2S
Molecular Weight396.56 g/mol
Exact Mass396.17
IUPAC Name1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2n1-c1ccccc1SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N2S/c1-27(2)19-22-17-18-25-26(20-11-5-3-6-12-20,21-13-7-4-8-14-21)29-24-16-10-9-15-23(24)28(22)25/h3-18H,19H2,1-2H3
InChIKeyVXNOPNLKILRZGK-UHFFFAOYSA-N
XLogP5.94
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine (CID 10692144) is 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine is CN(C)Cc1ccc2n1-c1ccccc1SC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
The InChIKey is VXNOPNLKILRZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2S/c1-27(2)19-22-17-18-25-26(20-11-5-3-6-12-20,21-13-7-4-8-14-21)29-24-16-10-9-15-23(24)28(22)25/h3-18H,19H2,1-2H3.
What are the key properties of 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine has a molecular weight of 396.56 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 10692144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).