ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H27N3O4S — CID 123806950

About ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123806950) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123806950
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(C#N)sc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C28H27N3O4S/c1-6-33-27(32)25(35-28(3,4)5)21-15(2)13-18-26(36-20(14-29)31-18)23(21)17-7-8-19-22-16(10-12-34-19)9-11-30-24(17)22/h7-9,11,13,25H,6,10,12H2,1-5H3
• InChIKey: BOLAAMOOGFTYHW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 94.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123806950) is ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(C#N)sc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is BOLAAMOOGFTYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-6-33-27(32)25(35-28(3,4)5)21-15(2)13-18-26(36-20(14-29)31-18)23(21)17-7-8-19-22-16(10-12-34-19)9-11-30-24(17)22/h7-9,11,13,25H,6,10,12H2,1-5H3.

What are the key properties of ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 501.61 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-cyano-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123806950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).