2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole

C13H13N3S2 — CID 118733126

IUPAC2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
SMILESc1ccc2sc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H13N3S2/c1-2-5-12-11(4-1)15-13(18-12)17-9-3-7-16-8-6-14-10-16/h1-2,4-6,8,10H,3,7,9H2
InChIKeyBHOXXXRIVNAEOW-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.68
Rot. Bonds5

About 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole

2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole (PubChem CID 118733126) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
PubChem CID118733126
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
SMILESc1ccc2sc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H13N3S2/c1-2-5-12-11(4-1)15-13(18-12)17-9-3-7-16-8-6-14-10-16/h1-2,4-6,8,10H,3,7,9H2
InChIKeyBHOXXXRIVNAEOW-UHFFFAOYSA-N
XLogP3.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
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 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole (CID 118733126) is 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole is c1ccc2sc(SCCCn3ccnc3)nc2c1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
The InChIKey is BHOXXXRIVNAEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-2-5-12-11(4-1)15-13(18-12)17-9-3-7-16-8-6-14-10-16/h1-2,4-6,8,10H,3,7,9H2.
What are the key properties of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole has a molecular weight of 275.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 118733126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).