1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one

C47H47N5O7S — CID 158765918

About 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one

1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 158765918) has the molecular formula C47H47N5O7S and a molecular weight of 825.99 g/mol. Its IUPAC name is 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one
• PubChem CID: 158765918
• Molecular Formula: C47H47N5O7S
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.32
• IUPAC Name: 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one
• SMILES: CC(C)n1c(=O)oc2c3ccccc3ccc21.CC(C)n1c(=O)oc2ccc3ccccc3c21.CC(C)n1c(=O)oc2cccnc21.CC(C)n1c(=O)sc2ccccc21
• InChI: InChI=1S/2C14H13NO2.C10H11NOS.C9H10N2O2/c1-9(2)15-13-11-6-4-3-5-10(11)7-8-12(13)17-14(15)16;1-9(2)15-12-8-7-10-5-3-4-6-11(10)13(12)17-14(15)16;1-7(2)11-8-5-3-4-6-9(8)13-10(11)12;1-6(2)11-8-7(13-9(11)12)4-3-5-10-8/h2*3-9H,1-2H3;3-7H,1-2H3;3-6H,1-2H3
• InChIKey: IPGIVCCLIFWAGR-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 140.31 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one?

The IUPAC name of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 158765918) is 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one.

What is the SMILES notation for 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one?

The canonical SMILES for 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one is CC(C)n1c(=O)oc2c3ccccc3ccc21.CC(C)n1c(=O)oc2ccc3ccccc3c21.CC(C)n1c(=O)oc2cccnc21.CC(C)n1c(=O)sc2ccccc21.

What is the InChIKey of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one?

The InChIKey is IPGIVCCLIFWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13NO2.C10H11NOS.C9H10N2O2/c1-9(2)15-13-11-6-4-3-5-10(11)7-8-12(13)17-14(15)16;1-9(2)15-12-8-7-10-5-3-4-6-11(10)13(12)17-14(15)16;1-7(2)11-8-5-3-4-6-9(8)13-10(11)12;1-6(2)11-8-7(13-9(11)12)4-3-5-10-8/h2*3-9H,1-2H3;3-7H,1-2H3;3-6H,1-2H3.

What are the key properties of 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one?

1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 825.99 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-ylbenzo[e][1,3]benzoxazol-2-one;3-propan-2-ylbenzo[g][1,3]benzoxazol-2-one;3-propan-2-yl-1,3-benzothiazol-2-one;3-propan-2-yl-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 158765918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).