2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid

C21H22ClN3O3S — CID 141170358

IUPAC2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCN2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C21H22ClN3O3S/c22-16-4-5-18-19(13-16)29-21(23-18)25-10-8-24(9-11-25)7-6-15-2-1-3-17(12-15)28-14-20(26)27/h1-5,12-13H,6-11,14H2,(H,26,27)
InChIKeyBJNQMRPBTPPOEV-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.78
Rot. Bonds7

About 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid

2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid (PubChem CID 141170358) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
PubChem CID141170358
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCN2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C21H22ClN3O3S/c22-16-4-5-18-19(13-16)29-21(23-18)25-10-8-24(9-11-25)7-6-15-2-1-3-17(12-15)28-14-20(26)27/h1-5,12-13H,6-11,14H2,(H,26,27)
InChIKeyBJNQMRPBTPPOEV-UHFFFAOYSA-N
XLogP3.78
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44896399
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982274
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid
CID 141170355
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 44896245
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081574
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxynaphthalene-2-carboxamide
CID 44896417
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]acetamide
CID 30859261

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid (CID 141170358) is 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCN2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1.
What is the InChIKey of 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid?
The InChIKey is BJNQMRPBTPPOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-16-4-5-18-19(13-16)29-21(23-18)25-10-8-24(9-11-25)7-6-15-2-1-3-17(12-15)28-14-20(26)27/h1-5,12-13H,6-11,14H2,(H,26,27).
What are the key properties of 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid?
2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid has a molecular weight of 431.95 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 141170358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).