5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole

C14H14ClN3S2 — CID 118733130

IUPAC5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCn3ccnc3)nc2c1
InChIInChI=1S/C14H14ClN3S2/c15-11-3-4-13-12(9-11)17-14(20-13)19-8-2-1-6-18-7-5-16-10-18/h3-5,7,9-10H,1-2,6,8H2
InChIKeyYPPJXYVWXQGEMP-UHFFFAOYSA-N
MW323.87 g/mol
LogP4.72
Rot. Bonds6

About 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole

5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole (PubChem CID 118733130) has the molecular formula C14H14ClN3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole
PubChem CID118733130
Molecular FormulaC14H14ClN3S2
Molecular Weight323.87 g/mol
Exact Mass323.03
IUPAC Name5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCn3ccnc3)nc2c1
InChIInChI=1S/C14H14ClN3S2/c15-11-3-4-13-12(9-11)17-14(20-13)19-8-2-1-6-18-7-5-16-10-18/h3-5,7,9-10H,1-2,6,8H2
InChIKeyYPPJXYVWXQGEMP-UHFFFAOYSA-N
XLogP4.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 54.72
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-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole (CID 118733130) is 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole is Clc1ccc2sc(SCCCCn3ccnc3)nc2c1.
What is the InChIKey of 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole?
The InChIKey is YPPJXYVWXQGEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S2/c15-11-3-4-13-12(9-11)17-14(20-13)19-8-2-1-6-18-7-5-16-10-18/h3-5,7,9-10H,1-2,6,8H2.
What are the key properties of 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole?
5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole has a molecular weight of 323.87 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 118733130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).