ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate

C27H26N6O4S — CID 123439465

About ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate

ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate (PubChem CID 123439465) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
• PubChem CID: 123439465
• Molecular Formula: C27H26N6O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.17
• IUPAC Name: ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
• SMILES: CCNC(=O)Nc1nc2cc(-c3ccc(C4=CC(C)(C(=O)OCC)ON4)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C27H26N6O4S/c1-4-28-25(35)32-26-31-21-13-17(12-18(23(21)38-26)19-8-6-7-11-29-19)16-9-10-20(30-15-16)22-14-27(3,37-33-22)24(34)36-5-2/h6-15,33H,4-5H2,1-3H3,(H2,28,31,32,35)
• InChIKey: LYCFTWKRHAJAET-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?

The IUPAC name of ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate (CID 123439465) is ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?

The canonical SMILES for ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate is CCNC(=O)Nc1nc2cc(-c3ccc(C4=CC(C)(C(=O)OCC)ON4)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?

The InChIKey is LYCFTWKRHAJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-4-28-25(35)32-26-31-21-13-17(12-18(23(21)38-26)19-8-6-7-11-29-19)16-9-10-20(30-15-16)22-14-27(3,37-33-22)24(34)36-5-2/h6-15,33H,4-5H2,1-3H3,(H2,28,31,32,35).

What are the key properties of ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?

ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 123439465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).