5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole

C15H16ClN3S2 — CID 118733131

IUPAC5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCCn3ccnc3)nc2c1
InChIInChI=1S/C15H16ClN3S2/c16-12-4-5-14-13(10-12)18-15(21-14)20-9-3-1-2-7-19-8-6-17-11-19/h4-6,8,10-11H,1-3,7,9H2
InChIKeyISHOSZWXUJZMLH-UHFFFAOYSA-N
MW337.90 g/mol
LogP5.11
Rot. Bonds7

About 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole

5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole (PubChem CID 118733131) has the molecular formula C15H16ClN3S2 and a molecular weight of 337.90 g/mol. Its IUPAC name is 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole
PubChem CID118733131
Molecular FormulaC15H16ClN3S2
Molecular Weight337.90 g/mol
Exact Mass337.05
IUPAC Name5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCCn3ccnc3)nc2c1
InChIInChI=1S/C15H16ClN3S2/c16-12-4-5-14-13(10-12)18-15(21-14)20-9-3-1-2-7-19-8-6-17-11-19/h4-6,8,10-11H,1-3,7,9H2
InChIKeyISHOSZWXUJZMLH-UHFFFAOYSA-N
XLogP5.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.90
LogP ≤ 55.11
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 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole (CID 118733131) is 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole is Clc1ccc2sc(SCCCCCn3ccnc3)nc2c1.
What is the InChIKey of 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole?
The InChIKey is ISHOSZWXUJZMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S2/c16-12-4-5-14-13(10-12)18-15(21-14)20-9-3-1-2-7-19-8-6-17-11-19/h4-6,8,10-11H,1-3,7,9H2.
What are the key properties of 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole?
5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole has a molecular weight of 337.90 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-imidazol-1-ylpentylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 118733131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).