1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine

C26H23ClN2S — CID 10693966

IUPAC1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2n1-c1cccc(Cl)c1SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23ClN2S/c1-28(2)18-21-16-17-24-26(19-10-5-3-6-11-19,20-12-7-4-8-13-20)30-25-22(27)14-9-15-23(25)29(21)24/h3-17H,18H2,1-2H3
InChIKeyZRZIPMSKFWIYPD-UHFFFAOYSA-N
MW431.00 g/mol
LogP6.59
Rot. Bonds4

About 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine

1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine (PubChem CID 10693966) has the molecular formula C26H23ClN2S and a molecular weight of 431.00 g/mol. Its IUPAC name is 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine
PubChem CID10693966
Molecular FormulaC26H23ClN2S
Molecular Weight431.00 g/mol
Exact Mass430.13
IUPAC Name1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2n1-c1cccc(Cl)c1SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23ClN2S/c1-28(2)18-21-16-17-24-26(19-10-5-3-6-11-19,20-12-7-4-8-13-20)30-25-22(27)14-9-15-23(25)29(21)24/h3-17H,18H2,1-2H3
InChIKeyZRZIPMSKFWIYPD-UHFFFAOYSA-N
XLogP6.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.00
LogP ≤ 56.59
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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Related Compounds

CID 10499621
CID 10499621
CID 10692144
CID 10692144
CID 10758070
CID 10758070
CID 10837847
CID 10837847
CID 155536338
CID 155536338
CID 10547388
CID 10547388
CID 155561810
CID 155561810
CID 44399709
CID 44399709
CID 57321256
CID 57321256
CID 25164048
CID 25164048
CID 135266574
CID 135266574
CID 157902430
CID 157902430

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine (CID 10693966) is 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine is CN(C)Cc1ccc2n1-c1cccc(Cl)c1SC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
The InChIKey is ZRZIPMSKFWIYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2S/c1-28(2)18-21-16-17-24-26(19-10-5-3-6-11-19,20-12-7-4-8-13-20)30-25-22(27)14-9-15-23(25)29(21)24/h3-17H,18H2,1-2H3.
What are the key properties of 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine?
1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine has a molecular weight of 431.00 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 10693966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).