5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole

C21H24ClN3OS2 — CID 24949533

IUPAC5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H24ClN3OS2/c1-26-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-27-21-23-17-15-16(22)7-8-20(17)28-21/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyQWGNWUSAOLOYIA-UHFFFAOYSA-N
MW434.03 g/mol
LogP5.26
Rot. Bonds7

About 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole

5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole (PubChem CID 24949533) has the molecular formula C21H24ClN3OS2 and a molecular weight of 434.03 g/mol. Its IUPAC name is 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
PubChem CID24949533
Molecular FormulaC21H24ClN3OS2
Molecular Weight434.03 g/mol
Exact Mass433.10
IUPAC Name5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C21H24ClN3OS2/c1-26-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-27-21-23-17-15-16(22)7-8-20(17)28-21/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyQWGNWUSAOLOYIA-UHFFFAOYSA-N
XLogP5.26
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.03
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole (CID 24949533) is 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole is COc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
The InChIKey is QWGNWUSAOLOYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS2/c1-26-19-6-3-2-5-18(19)25-12-10-24(11-13-25)9-4-14-27-21-23-17-15-16(22)7-8-20(17)28-21/h2-3,5-8,15H,4,9-14H2,1H3.
What are the key properties of 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole?
5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole has a molecular weight of 434.03 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 24949533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).