2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole

C17H23ClN2S2 — CID 155523942

IUPAC2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCN3CCCCCC3)nc2c1
InChIInChI=1S/C17H23ClN2S2/c18-14-7-8-16-15(13-14)19-17(22-16)21-12-6-5-11-20-9-3-1-2-4-10-20/h7-8,13H,1-6,9-12H2
InChIKeyHNACUVPMJOSRKZ-UHFFFAOYSA-N
MW354.97 g/mol
LogP5.70
Rot. Bonds6

About 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole

2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole (PubChem CID 155523942) has the molecular formula C17H23ClN2S2 and a molecular weight of 354.97 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole
PubChem CID155523942
Molecular FormulaC17H23ClN2S2
Molecular Weight354.97 g/mol
Exact Mass354.10
IUPAC Name2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCN3CCCCCC3)nc2c1
InChIInChI=1S/C17H23ClN2S2/c18-14-7-8-16-15(13-14)19-17(22-16)21-12-6-5-11-20-9-3-1-2-4-10-20/h7-8,13H,1-6,9-12H2
InChIKeyHNACUVPMJOSRKZ-UHFFFAOYSA-N
XLogP5.70
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.97
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole?
The IUPAC name of 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole (CID 155523942) is 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole is Clc1ccc2sc(SCCCCN3CCCCCC3)nc2c1.
What is the InChIKey of 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole?
The InChIKey is HNACUVPMJOSRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S2/c18-14-7-8-16-15(13-14)19-17(22-16)21-12-6-5-11-20-9-3-1-2-4-10-20/h7-8,13H,1-6,9-12H2.
What are the key properties of 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole?
2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole has a molecular weight of 354.97 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)butylsulfanyl]-5-chloro-1,3-benzothiazole is sourced from PubChem (CID 155523942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).