N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine

C12H12N4S — CID 11776592

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCCc3cnc[nH]3)nc2c1
InChIInChI=1S/C12H12N4S/c1-2-4-11-10(3-1)16-12(17-11)14-6-5-9-7-13-8-15-9/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16)
InChIKeyCMRUWLLBGWHPSZ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.67
Rot. Bonds4

About N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine

N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 11776592) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID11776592
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCCc3cnc[nH]3)nc2c1
InChIInChI=1S/C12H12N4S/c1-2-4-11-10(3-1)16-12(17-11)14-6-5-9-7-13-8-15-9/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16)
InChIKeyCMRUWLLBGWHPSZ-UHFFFAOYSA-N
XLogP2.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine (CID 11776592) is N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine is c1ccc2sc(NCCc3cnc[nH]3)nc2c1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is CMRUWLLBGWHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-2-4-11-10(3-1)16-12(17-11)14-6-5-9-7-13-8-15-9/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine?
N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 244.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 11776592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).