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

C34H37ClN2O5S — CID 58177166

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

(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58177166) has the molecular formula C34H37ClN2O5S and a molecular weight of 621.20 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 58177166
• Molecular Formula: C34H37ClN2O5S
• Molecular Weight: 621.20 g/mol
• Exact Mass: 620.21
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-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](CCc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(Cl)cc4s3)C[C@@H]12
• InChI: InChI=1S/C34H37ClN2O5S/c35-25-15-16-27-30(17-25)43-33(36-27)42-26-18-28-29(38)20-34(32(40)41)19-24(34)12-8-3-1-2-7-11-23(31(39)37(28)21-26)14-13-22-9-5-4-6-10-22/h4-6,8-10,12,15-17,23-24,26,28H,1-3,7,11,13-14,18-21H2,(H,40,41)/b12-8-/t23-,24+,26-,28+,34-/m1/s1
• InChIKey: KSWQCQHPPPADMR-SHTSPMSISA-N
• XLogP: 7.12
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.20
LogP ≤ 5	7.12
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)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58177166) is (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-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)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-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](CCc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccc(Cl)cc4s3)C[C@@H]12.

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

The InChIKey is KSWQCQHPPPADMR-SHTSPMSISA-N. The full InChI is InChI=1S/C34H37ClN2O5S/c35-25-15-16-27-30(17-25)43-33(36-27)42-26-18-28-29(38)20-34(32(40)41)19-24(34)12-8-3-1-2-7-11-23(31(39)37(28)21-26)14-13-22-9-5-4-6-10-22/h4-6,8-10,12,15-17,23-24,26,28H,1-3,7,11,13-14,18-21H2,(H,40,41)/b12-8-/t23-,24+,26-,28+,34-/m1/s1.

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

(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 621.20 g/mol, XLogP of 7.12, 6 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)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58177166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).