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

C13H12ClN3S2 — CID 118733129

IUPAC5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H12ClN3S2/c14-10-2-3-12-11(8-10)16-13(19-12)18-7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7H2
InChIKeyVYMAWDPQDMCRQX-UHFFFAOYSA-N
MW309.85 g/mol
LogP4.33
Rot. Bonds5

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

5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole (PubChem CID 118733129) has the molecular formula C13H12ClN3S2 and a molecular weight of 309.85 g/mol. Its IUPAC name is 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
PubChem CID118733129
Molecular FormulaC13H12ClN3S2
Molecular Weight309.85 g/mol
Exact Mass309.02
IUPAC Name5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H12ClN3S2/c14-10-2-3-12-11(8-10)16-13(19-12)18-7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7H2
InChIKeyVYMAWDPQDMCRQX-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 54.33
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-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole (CID 118733129) is 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole is Clc1ccc2sc(SCCCn3ccnc3)nc2c1.
What is the InChIKey of 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
The InChIKey is VYMAWDPQDMCRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S2/c14-10-2-3-12-11(8-10)16-13(19-12)18-7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7H2.
What are the key properties of 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole?
5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole has a molecular weight of 309.85 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 118733129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).