1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol

C29H25N2O5S2+ — CID 166625428

About 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol

1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol (PubChem CID 166625428) has the molecular formula C29H25N2O5S2+ and a molecular weight of 545.66 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol
• PubChem CID: 166625428
• Molecular Formula: C29H25N2O5S2+
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol
• SMILES: COc1ccc2cc3[n+](cc2c1OCC(O)CSc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C29H25N2O5S2/c1-33-24-7-6-17-10-23-20-12-26-25(35-16-36-26)11-18(20)8-9-31(23)13-21(17)28(24)34-14-19(32)15-37-29-30-22-4-2-3-5-27(22)38-29/h2-7,10-13,19,32H,8-9,14-16H2,1H3/q+1
• InChIKey: HPVIXPOGYZXEML-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 73.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol?

The IUPAC name of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol (CID 166625428) is 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol.

What is the SMILES notation for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol?

The canonical SMILES for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol is COc1ccc2cc3[n+](cc2c1OCC(O)CSc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol?

The InChIKey is HPVIXPOGYZXEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O5S2/c1-33-24-7-6-17-10-23-20-12-26-25(35-16-36-26)11-18(20)8-9-31(23)13-21(17)28(24)34-14-19(32)15-37-29-30-22-4-2-3-5-27(22)38-29/h2-7,10-13,19,32H,8-9,14-16H2,1H3/q+1.

What are the key properties of 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol?

1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol has a molecular weight of 545.66 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propan-2-ol is sourced from PubChem (CID 166625428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).