1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C23H23N7O3S2 — CID 118280721

About 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118280721) has the molecular formula C23H23N7O3S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 118280721
• Molecular Formula: C23H23N7O3S2
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• SMILES: C=CCS(=O)(=O)Nc1ncc(-c2cc(-c3ccc(C)cn3)c3sc(N(CC)C(N)=O)nc3c2)cn1
• InChI: InChI=1S/C23H23N7O3S2/c1-4-8-35(32,33)29-22-26-12-16(13-27-22)15-9-17(18-7-6-14(3)11-25-18)20-19(10-15)28-23(34-20)30(5-2)21(24)31/h4,6-7,9-13H,1,5,8H2,2-3H3,(H2,24,31)(H,26,27,29)
• InChIKey: WPTTZBFPAWAJFW-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 144.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 118280721) is 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is C=CCS(=O)(=O)Nc1ncc(-c2cc(-c3ccc(C)cn3)c3sc(N(CC)C(N)=O)nc3c2)cn1.

What is the InChIKey of 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is WPTTZBFPAWAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S2/c1-4-8-35(32,33)29-22-26-12-16(13-27-22)15-9-17(18-7-6-14(3)11-25-18)20-19(10-15)28-23(34-20)30(5-2)21(24)31/h4,6-7,9-13H,1,5,8H2,2-3H3,(H2,24,31)(H,26,27,29).

What are the key properties of 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 509.62 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118280721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).