(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H41ClFN3O6S2 — CID 58176510

About (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176510) has the molecular formula C37H41ClFN3O6S2 and a molecular weight of 742.34 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176510
• Molecular Formula: C37H41ClFN3O6S2
• Molecular Weight: 742.34 g/mol
• Exact Mass: 741.21
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccc(Cl)cc6s5)CN4C(=O)[C@@H](Cc4cccc(F)c4)CCCCC/C=C\[C@H]2C3)CC1
• InChI: InChI=1S/C37H41ClFN3O6S2/c1-36(14-15-36)50(46,47)41-34(45)37-20-25(37)10-6-4-2-3-5-9-24(16-23-8-7-11-27(39)17-23)33(44)42-22-28(19-30(42)31(43)21-37)48-35-40-29-13-12-26(38)18-32(29)49-35/h6-8,10-13,17-18,24-25,28,30H,2-5,9,14-16,19-22H2,1H3,(H,41,45)/b10-6-/t24-,25+,28-,30+,37-/m1/s1
• InChIKey: ILYFKBVVPAPFPH-CIUKAULISA-N
• XLogP: 6.78
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.34
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176510) is (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccc(Cl)cc6s5)CN4C(=O)[C@@H](Cc4cccc(F)c4)CCCCC/C=C\[C@H]2C3)CC1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ILYFKBVVPAPFPH-CIUKAULISA-N. The full InChI is InChI=1S/C37H41ClFN3O6S2/c1-36(14-15-36)50(46,47)41-34(45)37-20-25(37)10-6-4-2-3-5-9-24(16-23-8-7-11-27(39)17-23)33(44)42-22-28(19-30(42)31(43)21-37)48-35-40-29-13-12-26(38)18-32(29)49-35/h6-8,10-13,17-18,24-25,28,30H,2-5,9,14-16,19-22H2,1H3,(H,41,45)/b10-6-/t24-,25+,28-,30+,37-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 742.34 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).