7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C24H35N3O8S — CID 86637068

About 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 86637068) has the molecular formula C24H35N3O8S and a molecular weight of 525.62 g/mol. Its IUPAC name is 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• PubChem CID: 86637068
• Molecular Formula: C24H35N3O8S
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.21
• IUPAC Name: 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC2CC(c3cnc(COCCO)s3)=C(C(=O)O)C(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H35N3O8S/c1-23(2,3)34-21(31)26-11-14-9-15(17-10-25-18(36-17)13-33-8-7-28)19(20(29)30)16(12-26)27(14)22(32)35-24(4,5)6/h10,14,16,28H,7-9,11-13H2,1-6H3,(H,29,30)
• InChIKey: WARXKZLFQZWAKA-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 138.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The IUPAC name of 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 86637068) is 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

What is the SMILES notation for 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The canonical SMILES for 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC(c3cnc(COCCO)s3)=C(C(=O)O)C(C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The InChIKey is WARXKZLFQZWAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O8S/c1-23(2,3)34-21(31)26-11-14-9-15(17-10-25-18(36-17)13-33-8-7-28)19(20(29)30)16(12-26)27(14)22(32)35-24(4,5)6/h10,14,16,28H,7-9,11-13H2,1-6H3,(H,29,30).

What are the key properties of 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 525.62 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 86637068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).