(1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C32H36FN5O5S — CID 91233534

About (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91233534) has the molecular formula C32H36FN5O5S and a molecular weight of 621.74 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91233534
• Molecular Formula: C32H36FN5O5S
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.24
• IUPAC Name: (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CONC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](Nc1ccccc1)C(=O)N1C[C@H](Oc3nc4ccc(F)cc4s3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C32H36FN5O5S/c1-42-37-30(41)32-18-20(32)10-6-3-2-4-9-13-25(34-22-11-7-5-8-12-22)29(40)38-19-23(17-26(38)28(39)36-32)43-31-35-24-15-14-21(33)16-27(24)44-31/h5-8,10-12,14-16,20,23,25-26,34H,2-4,9,13,17-19H2,1H3,(H,36,39)(H,37,41)/t20-,23-,25+,26+,32-/m1/s1
• InChIKey: SLGMAZWJGHTZIR-BCNITBCFSA-N
• XLogP: 4.34
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91233534) is (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CONC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](Nc1ccccc1)C(=O)N1C[C@H](Oc3nc4ccc(F)cc4s3)C[C@H]1C(=O)N2.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is SLGMAZWJGHTZIR-BCNITBCFSA-N. The full InChI is InChI=1S/C32H36FN5O5S/c1-42-37-30(41)32-18-20(32)10-6-3-2-4-9-13-25(34-22-11-7-5-8-12-22)29(40)38-19-23(17-26(38)28(39)36-32)43-31-35-24-15-14-21(33)16-27(24)44-31/h5-8,10-12,14-16,20,23,25-26,34H,2-4,9,13,17-19H2,1H3,(H,36,39)(H,37,41)/t20-,23-,25+,26+,32-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 621.74 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-anilino-18-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-N-methoxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91233534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).