2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide

C20H21N3O2S2 — CID 2621084

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O2S2/c1-3-14-8-4-5-9-15(14)21-18(24)12-23(2)19(25)13-26-20-22-16-10-6-7-11-17(16)27-20/h4-11H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyQMDKWUWJPNDHQC-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.05
Rot. Bonds7

About 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide (PubChem CID 2621084) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
PubChem CID2621084
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C20H21N3O2S2/c1-3-14-8-4-5-9-15(14)21-18(24)12-23(2)19(25)13-26-20-22-16-10-6-7-11-17(16)27-20/h4-11H,3,12-13H2,1-2H3,(H,21,24)
InChIKeyQMDKWUWJPNDHQC-UHFFFAOYSA-N
XLogP4.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide (CID 2621084) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide?
The InChIKey is QMDKWUWJPNDHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-3-14-8-4-5-9-15(14)21-18(24)12-23(2)19(25)13-26-20-22-16-10-6-7-11-17(16)27-20/h4-11H,3,12-13H2,1-2H3,(H,21,24).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 2621084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).