3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine

C12H11N3S — CID 20634275

IUPAC3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine
SMILESCn1cccc1-c1nsc2ccc(N)cc12
InChIInChI=1S/C12H11N3S/c1-15-6-2-3-10(15)12-9-7-8(13)4-5-11(9)16-14-12/h2-7H,13H2,1H3
InChIKeyFZEURORYMFDFCS-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.88
Rot. Bonds1

About 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine

3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine (PubChem CID 20634275) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine
PubChem CID20634275
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine
SMILESCn1cccc1-c1nsc2ccc(N)cc12
InChIInChI=1S/C12H11N3S/c1-15-6-2-3-10(15)12-9-7-8(13)4-5-11(9)16-14-12/h2-7H,13H2,1H3
InChIKeyFZEURORYMFDFCS-UHFFFAOYSA-N
XLogP2.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine (CID 20634275) is 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine is Cn1cccc1-c1nsc2ccc(N)cc12.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine?
The InChIKey is FZEURORYMFDFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-15-6-2-3-10(15)12-9-7-8(13)4-5-11(9)16-14-12/h2-7H,13H2,1H3.
What are the key properties of 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine?
3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine has a molecular weight of 229.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-1,2-benzothiazol-5-amine is sourced from PubChem (CID 20634275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).