1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea

C14H15N5O7S2 — CID 18965830

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea (PubChem CID 18965830) has the molecular formula C14H15N5O7S2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea.

Molecular Properties

• Compound Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
• PubChem CID: 18965830
• Molecular Formula: C14H15N5O7S2
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.04
• IUPAC Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
• SMILES: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)NC3)n1
• InChI: InChI=1S/C14H15N5O7S2/c1-25-10-6-11(26-2)17-13(16-10)18-14(20)19-27(21,22)9-5-3-4-8-7-15-28(23,24)12(8)9/h3-6,15H,7H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: YUYRXMQJJLRJMZ-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 165.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea?

The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea (CID 18965830) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea.

What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea?

The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2S(=O)(=O)NC3)n1.

What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea?

The InChIKey is YUYRXMQJJLRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O7S2/c1-25-10-6-11(26-2)17-13(16-10)18-14(20)19-27(21,22)9-5-3-4-8-7-15-28(23,24)12(8)9/h3-6,15H,7H2,1-2H3,(H2,16,17,18,19,20).

What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea?

1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea has a molecular weight of 429.44 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea is sourced from PubChem (CID 18965830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).