methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C33H35F3N4O5S — CID 90891754

About methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 90891754) has the molecular formula C33H35F3N4O5S and a molecular weight of 656.73 g/mol. Its IUPAC name is methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 90891754
• Molecular Formula: C33H35F3N4O5S
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.23
• IUPAC Name: methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](Nc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](Oc3nc4ccccc4s3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C33H35F3N4O5S/c1-44-30(43)32-18-21(32)9-5-3-2-4-6-11-25(37-22-15-13-20(14-16-22)33(34,35)36)29(42)40-19-23(17-26(40)28(41)39-32)45-31-38-24-10-7-8-12-27(24)46-31/h5,7-10,12-16,21,23,25-26,37H,2-4,6,11,17-19H2,1H3,(H,39,41)/t21-,23-,25+,26+,32-/m1/s1
• InChIKey: NVBANAMVVMLOOC-VBELVXBRSA-N
• XLogP: 5.71
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 90891754) is methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](Nc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](Oc3nc4ccccc4s3)C[C@H]1C(=O)N2.

What is the InChIKey of methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is NVBANAMVVMLOOC-VBELVXBRSA-N. The full InChI is InChI=1S/C33H35F3N4O5S/c1-44-30(43)32-18-21(32)9-5-3-2-4-6-11-25(37-22-15-13-20(14-16-22)33(34,35)36)29(42)40-19-23(17-26(40)28(41)39-32)45-31-38-24-10-7-8-12-27(24)46-31/h5,7-10,12-16,21,23,25-26,37H,2-4,6,11,17-19H2,1H3,(H,39,41)/t21-,23-,25+,26+,32-/m1/s1.

What are the key properties of methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 656.73 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-2,15-dioxo-14-[4-(trifluoromethyl)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 90891754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).