2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C21H22N2O2S2 — CID 3319614

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)sc2c1
InChIInChI=1S/C21H22N2O2S2/c1-2-25-15-10-11-18-19(12-15)27-21(23-18)26-13-20(24)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-12,17H,2,5,7,9,13H2,1H3,(H,22,24)
InChIKeyFBUXIRCCCZGWIG-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.98
Rot. Bonds6

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 3319614) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID3319614
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCCOc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)sc2c1
InChIInChI=1S/C21H22N2O2S2/c1-2-25-15-10-11-18-19(12-15)27-21(23-18)26-13-20(24)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-12,17H,2,5,7,9,13H2,1H3,(H,22,24)
InChIKeyFBUXIRCCCZGWIG-UHFFFAOYSA-N
XLogP4.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 3319614) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is CCOc1ccc2nc(SCC(=O)NC3CCCc4ccccc43)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is FBUXIRCCCZGWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-2-25-15-10-11-18-19(12-15)27-21(23-18)26-13-20(24)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-12,17H,2,5,7,9,13H2,1H3,(H,22,24).
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 398.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 3319614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).