(5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate

C36H26F2N2O4S2 — CID 10651874

IUPAC(5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate
SMILESO=C(OCc1nc2cc(F)ccc2s1)c1ccc(CCOCc2ccc3ccc(OCc4nc5cc(F)ccc5s4)cc3c2)cc1
InChIInChI=1S/C36H26F2N2O4S2/c37-27-8-11-32-30(17-27)39-34(45-32)20-43-29-10-7-24-4-3-23(15-26(24)16-29)19-42-14-13-22-1-5-25(6-2-22)36(41)44-21-35-40-31-18-28(38)9-12-33(31)46-35/h1-12,15-18H,13-14,19-21H2
InChIKeyLPHFMXNDIUWHKF-UHFFFAOYSA-N
MW652.74 g/mol
LogP9.03
Rot. Bonds11

About (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate

(5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate (PubChem CID 10651874) has the molecular formula C36H26F2N2O4S2 and a molecular weight of 652.74 g/mol. Its IUPAC name is (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate.

Molecular Properties

Compound Name(5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate
PubChem CID10651874
Molecular FormulaC36H26F2N2O4S2
Molecular Weight652.74 g/mol
Exact Mass652.13
IUPAC Name(5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate
SMILESO=C(OCc1nc2cc(F)ccc2s1)c1ccc(CCOCc2ccc3ccc(OCc4nc5cc(F)ccc5s4)cc3c2)cc1
InChIInChI=1S/C36H26F2N2O4S2/c37-27-8-11-32-30(17-27)39-34(45-32)20-43-29-10-7-24-4-3-23(15-26(24)16-29)19-42-14-13-22-1-5-25(6-2-22)36(41)44-21-35-40-31-18-28(38)9-12-33(31)46-35/h1-12,15-18H,13-14,19-21H2
InChIKeyLPHFMXNDIUWHKF-UHFFFAOYSA-N
XLogP9.03
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate?
The IUPAC name of (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate (CID 10651874) is (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate.
What is the SMILES notation for (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate?
The canonical SMILES for (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate is O=C(OCc1nc2cc(F)ccc2s1)c1ccc(CCOCc2ccc3ccc(OCc4nc5cc(F)ccc5s4)cc3c2)cc1.
What is the InChIKey of (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate?
The InChIKey is LPHFMXNDIUWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F2N2O4S2/c37-27-8-11-32-30(17-27)39-34(45-32)20-43-29-10-7-24-4-3-23(15-26(24)16-29)19-42-14-13-22-1-5-25(6-2-22)36(41)44-21-35-40-31-18-28(38)9-12-33(31)46-35/h1-12,15-18H,13-14,19-21H2.
What are the key properties of (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate?
(5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate has a molecular weight of 652.74 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,3-benzothiazol-2-yl)methyl 4-[2-[[7-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]naphthalen-2-yl]methoxy]ethyl]benzoate is sourced from PubChem (CID 10651874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).