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

C21H22N2OS — CID 10760342

IUPAC1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIInChI=1S/C21H22N2OS/c1-22(2)14-16-10-13-19-21(15-8-11-17(24-3)12-9-15)25-20-7-5-4-6-18(20)23(16)19/h4-13,21H,14H2,1-3H3
InChIKeyTYMAXGQYKWRKGX-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.74
Rot. Bonds4

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

1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (PubChem CID 10760342) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
PubChem CID10760342
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIInChI=1S/C21H22N2OS/c1-22(2)14-16-10-13-19-21(15-8-11-17(24-3)12-9-15)25-20-7-5-4-6-18(20)23(16)19/h4-13,21H,14H2,1-3H3
InChIKeyTYMAXGQYKWRKGX-UHFFFAOYSA-N
XLogP4.74
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
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 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (CID 10760342) is 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is TYMAXGQYKWRKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-22(2)14-16-10-13-19-21(15-8-11-17(24-3)12-9-15)25-20-7-5-4-6-18(20)23(16)19/h4-13,21H,14H2,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 350.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10760342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).