2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide

C21H19N3O3S2 — CID 2533134

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C21H19N3O3S2/c1-13-17(14(2)27-24-13)11-28-12-20(25)23-21-22-18-9-8-16(10-19(18)29-21)26-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyMNRIGMWPKGEKLN-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.57
Rot. Bonds7

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2533134) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID2533134
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C21H19N3O3S2/c1-13-17(14(2)27-24-13)11-28-12-20(25)23-21-22-18-9-8-16(10-19(18)29-21)26-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyMNRIGMWPKGEKLN-UHFFFAOYSA-N
XLogP5.57
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide (CID 2533134) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide is Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MNRIGMWPKGEKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-13-17(14(2)27-24-13)11-28-12-20(25)23-21-22-18-9-8-16(10-19(18)29-21)26-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(6-phenoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2533134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).