N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine

C13H14N4S — CID 6539203

IUPACN-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H14N4S/c1-2-5-12-11(4-1)16-13(18-12)15-6-3-8-17-9-7-14-10-17/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,16)
InChIKeyXBQHNPCNHNUVCN-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.99
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine

N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 6539203) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
PubChem CID6539203
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC NameN-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H14N4S/c1-2-5-12-11(4-1)16-13(18-12)15-6-3-8-17-9-7-14-10-17/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,16)
InChIKeyXBQHNPCNHNUVCN-UHFFFAOYSA-N
XLogP2.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine (CID 6539203) is N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine is c1ccc2sc(NCCCn3ccnc3)nc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is XBQHNPCNHNUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-2-5-12-11(4-1)16-13(18-12)15-6-3-8-17-9-7-14-10-17/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,16).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 258.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6539203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).