4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride

C31H28ClF2N3O4S — CID 155555741

IUPAC4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2c(F)cc(F)cc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H28F2N3O4S.ClH/c1-37-25-6-5-18-11-24-21-15-27-26(39-17-40-27)12-19(21)7-9-36(24)16-22(18)30(25)38-10-4-2-3-8-34-31-35-29-23(33)13-20(32)14-28(29)41-31;/h5-6,11-16H,2-4,7-10,17H2,1H3,(H,34,35);1H/q+1;/p-1
InChIKeyKUWLEJUAONTYJK-UHFFFAOYSA-M
MW612.10 g/mol
LogP3.64
Rot. Bonds9

About 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride

4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride (PubChem CID 155555741) has the molecular formula C31H28ClF2N3O4S and a molecular weight of 612.10 g/mol. Its IUPAC name is 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride.

Molecular Properties

Compound Name4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride
PubChem CID155555741
Molecular FormulaC31H28ClF2N3O4S
Molecular Weight612.10 g/mol
Exact Mass611.15
IUPAC Name4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride
SMILESCOc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2c(F)cc(F)cc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C31H28F2N3O4S.ClH/c1-37-25-6-5-18-11-24-21-15-27-26(39-17-40-27)12-19(21)7-9-36(24)16-22(18)30(25)38-10-4-2-3-8-34-31-35-29-23(33)13-20(32)14-28(29)41-31;/h5-6,11-16H,2-4,7-10,17H2,1H3,(H,34,35);1H/q+1;/p-1
InChIKeyKUWLEJUAONTYJK-UHFFFAOYSA-M
XLogP3.64
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.10
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
The IUPAC name of 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride (CID 155555741) is 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride.
What is the SMILES notation for 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
The canonical SMILES for 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride is COc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2c(F)cc(F)cc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
The InChIKey is KUWLEJUAONTYJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28F2N3O4S.ClH/c1-37-25-6-5-18-11-24-21-15-27-26(39-17-40-27)12-19(21)7-9-36(24)16-22(18)30(25)38-10-4-2-3-8-34-31-35-29-23(33)13-20(32)14-28(29)41-31;/h5-6,11-16H,2-4,7-10,17H2,1H3,(H,34,35);1H/q+1;/p-1.
What are the key properties of 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride?
4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride has a molecular weight of 612.10 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-N-[5-[(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]pentyl]-1,3-benzothiazol-2-amine chloride is sourced from PubChem (CID 155555741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).