1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C23H24N6O2S — CID 71765171

About 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 71765171) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• PubChem CID: 71765171
• Molecular Formula: C23H24N6O2S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.17
• IUPAC Name: 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• SMILES: CCCC(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1
• InChI: InChI=1S/C23H24N6O2S/c1-3-7-19(30)21-26-12-15(13-27-21)14-10-16(17-8-5-6-9-25-17)20-18(11-14)28-23(32-20)29-22(31)24-4-2/h5-6,8-13,19,30H,3-4,7H2,1-2H3,(H2,24,28,29,31)
• InChIKey: NCZLPTIUGGTUBA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 71765171) is 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCCC(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1.

What is the InChIKey of 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The InChIKey is NCZLPTIUGGTUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-7-19(30)21-26-12-15(13-27-21)14-10-16(17-8-5-6-9-25-17)20-18(11-14)28-23(32-20)29-22(31)24-4-2/h5-6,8-13,19,30H,3-4,7H2,1-2H3,(H2,24,28,29,31).

What are the key properties of 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 448.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 71765171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).