(1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C35H41BrFN5O6S2 — CID 67569535

About (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 67569535) has the molecular formula C35H41BrFN5O6S2 and a molecular weight of 790.78 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 67569535
• Molecular Formula: C35H41BrFN5O6S2
• Molecular Weight: 790.78 g/mol
• Exact Mass: 789.17
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2C[C@H](OC4=NC5C=CC(Br)=CC5S4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C35H41BrFN5O6S2/c1-34(14-15-34)50(46,47)41-32(45)35-19-21(35)8-5-3-2-4-6-11-27(38-24-10-7-9-23(37)17-24)31(44)42-20-25(18-28(42)30(43)40-35)48-33-39-26-13-12-22(36)16-29(26)49-33/h5,7-10,12-13,16-17,21,25-29,38H,2-4,6,11,14-15,18-20H2,1H3,(H,40,43)(H,41,45)/b8-5-/t21-,25-,26?,27+,28+,29?,35-/m1/s1
• InChIKey: PRDAWBJAGBVRKJ-RPLPKPQJSA-N
• XLogP: 4.67
• TPSA: 146.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.78
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 67569535) is (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-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,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](Nc2cccc(F)c2)C(=O)N2C[C@H](OC4=NC5C=CC(Br)=CC5S4)C[C@H]2C(=O)N3)CC1.

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

The InChIKey is PRDAWBJAGBVRKJ-RPLPKPQJSA-N. The full InChI is InChI=1S/C35H41BrFN5O6S2/c1-34(14-15-34)50(46,47)41-32(45)35-19-21(35)8-5-3-2-4-6-11-27(38-24-10-7-9-23(37)17-24)31(44)42-20-25(18-28(42)30(43)40-35)48-33-39-26-13-12-22(36)16-29(26)49-33/h5,7-10,12-13,16-17,21,25-29,38H,2-4,6,11,14-15,18-20H2,1H3,(H,40,43)(H,41,45)/b8-5-/t21-,25-,26?,27+,28+,29?,35-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 790.78 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[(6-bromo-3a,7a-dihydro-1,3-benzothiazol-2-yl)oxy]-14-(3-fluoroanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 67569535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).