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

C19H19N3O3S2 — CID 9006528

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N3O3S2/c1-22(11-17(23)20-13-6-5-7-14(10-13)25-2)18(24)12-26-19-21-15-8-3-4-9-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyNOLUQXVAMPKIRD-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.49
Rot. Bonds7

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

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide (PubChem CID 9006528) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
PubChem CID9006528
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N3O3S2/c1-22(11-17(23)20-13-6-5-7-14(10-13)25-2)18(24)12-26-19-21-15-8-3-4-9-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyNOLUQXVAMPKIRD-UHFFFAOYSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide (CID 9006528) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide?
The InChIKey is NOLUQXVAMPKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-22(11-17(23)20-13-6-5-7-14(10-13)25-2)18(24)12-26-19-21-15-8-3-4-9-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 9006528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).