2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid

C22H23IN2O2S2 — CID 71083390

IUPAC2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(SCCC2CCN(c3nc4ccc(I)cc4s3)CC2)c1
InChIInChI=1S/C22H23IN2O2S2/c23-17-4-5-19-20(14-17)29-22(24-19)25-9-6-15(7-10-25)8-11-28-18-3-1-2-16(12-18)13-21(26)27/h1-5,12,14-15H,6-11,13H2,(H,26,27)
InChIKeyNGJUVRGPFUSMBO-UHFFFAOYSA-N
MW538.48 g/mol
LogP5.93
Rot. Bonds7

About 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid

2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid (PubChem CID 71083390) has the molecular formula C22H23IN2O2S2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid
PubChem CID71083390
Molecular FormulaC22H23IN2O2S2
Molecular Weight538.48 g/mol
Exact Mass538.02
IUPAC Name2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(SCCC2CCN(c3nc4ccc(I)cc4s3)CC2)c1
InChIInChI=1S/C22H23IN2O2S2/c23-17-4-5-19-20(14-17)29-22(24-19)25-9-6-15(7-10-25)8-11-28-18-3-1-2-16(12-18)13-21(26)27/h1-5,12,14-15H,6-11,13H2,(H,26,27)
InChIKeyNGJUVRGPFUSMBO-UHFFFAOYSA-N
XLogP5.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid
CID 66658365
2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid
CID 141170355
(4-benzylpiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-6-yl]methanone
CID 20889717
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate
CID 66657979
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
1-(6-amino-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 63231156
2-(4-benzylpiperidin-1-yl)-5-chloro-1,3-benzothiazole
CID 171988061
[1-(5,6-difluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-phenylmethanone
CID 166321274
[1-(6-nitro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanol
CID 97290130
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid (CID 71083390) is 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid is O=C(O)Cc1cccc(SCCC2CCN(c3nc4ccc(I)cc4s3)CC2)c1.
What is the InChIKey of 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid?
The InChIKey is NGJUVRGPFUSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O2S2/c23-17-4-5-19-20(14-17)29-22(24-19)25-9-6-15(7-10-25)8-11-28-18-3-1-2-16(12-18)13-21(26)27/h1-5,12,14-15H,6-11,13H2,(H,26,27).
What are the key properties of 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid?
2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid has a molecular weight of 538.48 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 71083390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).