2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid

C21H22ClN3O3S — CID 141170355

IUPAC2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCNC2CCN(c3nc4ccc(Cl)cc4s3)C2)c1
InChIInChI=1S/C21H22ClN3O3S/c22-15-4-5-18-19(12-15)29-21(24-18)25-8-6-16(13-25)23-7-9-28-17-3-1-2-14(10-17)11-20(26)27/h1-5,10,12,16,23H,6-9,11,13H2,(H,26,27)
InChIKeyKUOKYFOTEKYRPR-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.82
Rot. Bonds8

About 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid

2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid (PubChem CID 141170355) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid
PubChem CID141170355
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(OCCNC2CCN(c3nc4ccc(Cl)cc4s3)C2)c1
InChIInChI=1S/C21H22ClN3O3S/c22-15-4-5-18-19(12-15)29-21(24-18)25-8-6-16(13-25)23-7-9-28-17-3-1-2-14(10-17)11-20(26)27/h1-5,10,12,16,23H,6-9,11,13H2,(H,26,27)
InChIKeyKUOKYFOTEKYRPR-UHFFFAOYSA-N
XLogP3.82
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid
CID 66658365
2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
CID 141170358
2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid
CID 69123674
methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate
CID 157373743
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
N-(1-benzylpiperidin-4-yl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883827
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
CID 42595942
2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid
CID 71083390
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44896399
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
(3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92667728
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90611566

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid (CID 141170355) is 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid is O=C(O)Cc1cccc(OCCNC2CCN(c3nc4ccc(Cl)cc4s3)C2)c1.
What is the InChIKey of 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid?
The InChIKey is KUOKYFOTEKYRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-15-4-5-18-19(12-15)29-21(24-18)25-8-6-16(13-25)23-7-9-28-17-3-1-2-14(10-17)11-20(26)27/h1-5,10,12,16,23H,6-9,11,13H2,(H,26,27).
What are the key properties of 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid?
2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid has a molecular weight of 431.95 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 141170355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).