3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate

C71H76F2N6O9S5 — CID 159598330

About 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate

3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate (PubChem CID 159598330) has the molecular formula C71H76F2N6O9S5 and a molecular weight of 1355.75 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate.

Molecular Properties

• Compound Name: 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate
• PubChem CID: 159598330
• Molecular Formula: C71H76F2N6O9S5
• Molecular Weight: 1355.75 g/mol
• Exact Mass: 1354.42
• IUPAC Name: 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COS(C)(=O)=O.CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.S=c1[nH]c2ccccc2s1
• InChI: InChI=1S/C35H36FN3O3S2.C29H35FN2O6S.C7H5NS2/c1-33-16-20-18-37-39(23-10-8-22(36)9-11-23)27(20)15-21(33)7-12-24-25-13-14-35(42,34(25,2)17-28(40)31(24)33)30(41)19-43-32-38-26-5-3-4-6-29(26)44-32;1-27-13-17-15-31-32(20-7-5-19(30)6-8-20)23(17)12-18(27)4-9-21-22-10-11-29(35,25(34)16-38-39(3,36)37)28(22,2)14-24(33)26(21)27;9-7-8-5-3-1-2-4-6(5)10-7/h3-6,8-11,15,18,24-25,28,31,40,42H,7,12-14,16-17,19H2,1-2H3;5-8,12,15,21-22,24,26,33,35H,4,9-11,13-14,16H2,1-3H3;1-4H,(H,8,9)/t24?,25?,28?,31?,33?,34?,35-;21?,22?,24?,26?,27?,28?,29-;/m00./s1
• InChIKey: MLDFWSXWTDWIPK-PWRLMZMBSA-N
• XLogP: 13.27
• TPSA: 222.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.75
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate?

The IUPAC name of 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate (CID 159598330) is 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate.

What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate?

The canonical SMILES for 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COS(C)(=O)=O.CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.S=c1[nH]c2ccccc2s1.

What is the InChIKey of 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate?

The InChIKey is MLDFWSXWTDWIPK-PWRLMZMBSA-N. The full InChI is InChI=1S/C35H36FN3O3S2.C29H35FN2O6S.C7H5NS2/c1-33-16-20-18-37-39(23-10-8-22(36)9-11-23)27(20)15-21(33)7-12-24-25-13-14-35(42,34(25,2)17-28(40)31(24)33)30(41)19-43-32-38-26-5-3-4-6-29(26)44-32;1-27-13-17-15-31-32(20-7-5-19(30)6-8-20)23(17)12-18(27)4-9-21-22-10-11-29(35,25(34)16-38-39(3,36)37)28(22,2)14-24(33)26(21)27;9-7-8-5-3-1-2-4-6(5)10-7/h3-6,8-11,15,18,24-25,28,31,40,42H,7,12-14,16-17,19H2,1-2H3;5-8,12,15,21-22,24,26,33,35H,4,9-11,13-14,16H2,1-3H3;1-4H,(H,8,9)/t24?,25?,28?,31?,33?,34?,35-;21?,22?,24?,26?,27?,28?,29-;/m00./s1.

What are the key properties of 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate?

3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate has a molecular weight of 1355.75 g/mol, XLogP of 13.27, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-1,3-benzothiazole-2-thione;2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone;[2-[(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 159598330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).