N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine

C12H11N3S — CID 79100724

IUPACN-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine
SMILESc1ccc2sc(CNn3cccc3)nc2c1
InChIInChI=1S/C12H11N3S/c1-2-6-11-10(5-1)14-12(16-11)9-13-15-7-3-4-8-15/h1-8,13H,9H2
InChIKeyRAYVOVXITOCRQI-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.84
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine

N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine (PubChem CID 79100724) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine
PubChem CID79100724
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine
SMILESc1ccc2sc(CNn3cccc3)nc2c1
InChIInChI=1S/C12H11N3S/c1-2-6-11-10(5-1)14-12(16-11)9-13-15-7-3-4-8-15/h1-8,13H,9H2
InChIKeyRAYVOVXITOCRQI-UHFFFAOYSA-N
XLogP2.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)morpholin-4-amine
CID 83020838
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
2-ethyl-1,3-benzothiazole
CID 123878265
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-(1,3-benzothiazol-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 28665108
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine (CID 79100724) is N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine is c1ccc2sc(CNn3cccc3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine?
The InChIKey is RAYVOVXITOCRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-2-6-11-10(5-1)14-12(16-11)9-13-15-7-3-4-8-15/h1-8,13H,9H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine has a molecular weight of 229.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)pyrrol-1-amine is sourced from PubChem (CID 79100724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).