2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone

C34H43N3O3S2 — CID 91047910

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-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-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone (PubChem CID 91047910) has the molecular formula C34H43N3O3S2 and a molecular weight of 605.87 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone
• PubChem CID: 91047910
• Molecular Formula: C34H43N3O3S2
• Molecular Weight: 605.87 g/mol
• Exact Mass: 605.27
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone
• SMILES: COC1(C(=O)CSc2nc3ccccc3s2)CCC2C3CCC4=Cc5c(cnn5C(C)(C)C)CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C34H43N3O3S2/c1-31(2,3)37-25-15-21-11-12-22-23-13-14-34(40-6,28(39)19-41-30-36-24-9-7-8-10-27(24)42-30)33(23,5)17-26(38)29(22)32(21,4)16-20(25)18-35-37/h7-10,15,18,22-23,26,29,38H,11-14,16-17,19H2,1-6H3
• InChIKey: MRWLHXKYAVEGJW-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.87
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone (CID 91047910) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone is COC1(C(=O)CSc2nc3ccccc3s2)CCC2C3CCC4=Cc5c(cnn5C(C)(C)C)CC4(C)C3C(O)CC21C.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone?

The InChIKey is MRWLHXKYAVEGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3S2/c1-31(2,3)37-25-15-21-11-12-22-23-13-14-34(40-6,28(39)19-41-30-36-24-9-7-8-10-27(24)42-30)33(23,5)17-26(38)29(22)32(21,4)16-20(25)18-35-37/h7-10,15,18,22-23,26,29,38H,11-14,16-17,19H2,1-6H3.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-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-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone has a molecular weight of 605.87 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone is sourced from PubChem (CID 91047910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).