(1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C33H35BrN2O5S — CID 58176706

About (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176706) has the molecular formula C33H35BrN2O5S and a molecular weight of 651.62 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 58176706
• Molecular Formula: C33H35BrN2O5S
• Molecular Weight: 651.62 g/mol
• Exact Mass: 650.15
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C1C[C@]2(C(=O)O)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(Br)cc4s3)C[C@@H]12
• InChI: InChI=1S/C33H35BrN2O5S/c34-24-13-14-26-29(16-24)42-32(35-26)41-25-17-27-28(37)19-33(31(39)40)18-23(33)12-8-3-1-2-7-11-22(30(38)36(27)20-25)15-21-9-5-4-6-10-21/h4-6,8-10,12-14,16,22-23,25,27H,1-3,7,11,15,17-20H2,(H,39,40)/b12-8-/t22-,23+,25-,27+,33-/m1/s1
• InChIKey: SRSJNMWKZGBJDE-AQFIOGAWSA-N
• XLogP: 6.84
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176706) is (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C1C[C@]2(C(=O)O)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(Br)cc4s3)C[C@@H]12.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is SRSJNMWKZGBJDE-AQFIOGAWSA-N. The full InChI is InChI=1S/C33H35BrN2O5S/c34-24-13-14-26-29(16-24)42-32(35-26)41-25-17-27-28(37)19-33(31(39)40)18-23(33)12-8-3-1-2-7-11-22(30(38)36(27)20-25)15-21-9-5-4-6-10-21/h4-6,8-10,12-14,16,22-23,25,27H,1-3,7,11,15,17-20H2,(H,39,40)/b12-8-/t22-,23+,25-,27+,33-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 651.62 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).