2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid

C20H22N2O2S2 — CID 69385196

IUPAC2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCNCCc1nc2ccccc2s1
InChIInChI=1S/C20H22N2O2S2/c23-20(24)15-7-1-3-9-17(15)25-14-6-5-12-21-13-11-19-22-16-8-2-4-10-18(16)26-19/h1-4,7-10,21H,5-6,11-14H2,(H,23,24)
InChIKeyLOROOCXKVXWCMI-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.70
Rot. Bonds10

About 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid

2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid (PubChem CID 69385196) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid
PubChem CID69385196
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCNCCc1nc2ccccc2s1
InChIInChI=1S/C20H22N2O2S2/c23-20(24)15-7-1-3-9-17(15)25-14-6-5-12-21-13-11-19-22-16-8-2-4-10-18(16)26-19/h1-4,7-10,21H,5-6,11-14H2,(H,23,24)
InChIKeyLOROOCXKVXWCMI-UHFFFAOYSA-N
XLogP4.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
CID 7040361
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid?
The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid (CID 69385196) is 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCCCNCCc1nc2ccccc2s1.
What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid?
The InChIKey is LOROOCXKVXWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c23-20(24)15-7-1-3-9-17(15)25-14-6-5-12-21-13-11-19-22-16-8-2-4-10-18(16)26-19/h1-4,7-10,21H,5-6,11-14H2,(H,23,24).
What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid?
2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid has a molecular weight of 386.54 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid is sourced from PubChem (CID 69385196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).