3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one

C16H21ClN2OS — CID 155565622

IUPAC3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=c1sc2ccc(Cl)cc2n1CCCN1CCCCCC1
InChIInChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)19(16(20)21-15)11-5-10-18-8-3-1-2-4-9-18/h6-7,12H,1-5,8-11H2
InChIKeyRDKMQZLLJVMGPD-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.98
Rot. Bonds4

About 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one

3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one (PubChem CID 155565622) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one
PubChem CID155565622
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=c1sc2ccc(Cl)cc2n1CCCN1CCCCCC1
InChIInChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)19(16(20)21-15)11-5-10-18-8-3-1-2-4-9-18/h6-7,12H,1-5,8-11H2
InChIKeyRDKMQZLLJVMGPD-UHFFFAOYSA-N
XLogP3.98
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(Azepan-1-yl)butyl]-5-chloro-1,3-benzothiazol-2-one
CID 155515129
3-[3-(Azepan-1-yl)propyl]-1,3-benzothiazol-2-one
CID 71817536
3-[4-(Azepan-1-yl)butyl]-1,3-benzothiazol-2-one
CID 71817537
3-[5-(Azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[6-(Azepan-1-yl)hexyl]-1,3-benzothiazol-2-one
CID 71817687
3-[4-[4-(4-Chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713591
3-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713592
3-[3-[Benzyl(methyl)amino]propyl]-5-chloro-1,3-benzothiazol-2-one
CID 118731573
3-[2-(Azepan-1-yl)ethyl]-5-chloro-1,3-benzothiazol-2-one
CID 155528147
2(3H)-Benzothiazolone, 4-chloro-3-ethyl-
CID 676574
2-Benzothiazolinone, 5-chloro-3-(4-methylpiperazin-1-yl)carbonylmethyl-
CID 36417
(1Z)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 44136034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one (CID 155565622) is 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one is O=c1sc2ccc(Cl)cc2n1CCCN1CCCCCC1.
What is the InChIKey of 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one?
The InChIKey is RDKMQZLLJVMGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c17-13-6-7-15-14(12-13)19(16(20)21-15)11-5-10-18-8-3-1-2-4-9-18/h6-7,12H,1-5,8-11H2.
What are the key properties of 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one?
3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one has a molecular weight of 324.88 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propyl]-5-chloro-1,3-benzothiazol-2-one is sourced from PubChem (CID 155565622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).