N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide

C18H18N2O2S2 — CID 3117821

IUPACN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NCCSc1nc2ccccc2s1
InChIInChI=1S/C18H18N2O2S2/c1-13-6-2-4-8-15(13)22-12-17(21)19-10-11-23-18-20-14-7-3-5-9-16(14)24-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyMJAGZUWGPZCTOS-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.89
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide

N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide (PubChem CID 3117821) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
PubChem CID3117821
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC NameN-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NCCSc1nc2ccccc2s1
InChIInChI=1S/C18H18N2O2S2/c1-13-6-2-4-8-15(13)22-12-17(21)19-10-11-23-18-20-14-7-3-5-9-16(14)24-18/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyMJAGZUWGPZCTOS-UHFFFAOYSA-N
XLogP3.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9077691
N-[(3R)-3-hydroxy-3-phenylpropyl]-2-(2-methylphenoxy)acetamide
CID 96568300
N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide
CID 23613194
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
2-(2-methylphenoxy)-N-(quinolin-3-ylmethyl)acetamide
CID 110733809

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide (CID 3117821) is N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)NCCSc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is MJAGZUWGPZCTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-13-6-2-4-8-15(13)22-12-17(21)19-10-11-23-18-20-14-7-3-5-9-16(14)24-18/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide?
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 358.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 3117821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).