ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate

C46H51N5O6S — CID 166061885

IUPACethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3N(C)S2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C46H51N5O6S/c1-5-56-45(52)28-42(41-21-23-44-46(34(41)3)47-48-51(44)24-12-13-25-55-31-35-14-8-6-9-15-35)37-19-18-33(2)38(26-37)29-50-30-39-27-40(57-32-36-16-10-7-11-17-36)20-22-43(39)49(4)58(50,53)54/h6-11,14-23,26-27,42H,5,12-13,24-25,28-32H2,1-4H3
InChIKeyJSNAYUOKSJMWHF-UHFFFAOYSA-N
MW802.01 g/mol
LogP8.41
Rot. Bonds17

About ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate

ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate (PubChem CID 166061885) has the molecular formula C46H51N5O6S and a molecular weight of 802.01 g/mol. Its IUPAC name is ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
PubChem CID166061885
Molecular FormulaC46H51N5O6S
Molecular Weight802.01 g/mol
Exact Mass801.36
IUPAC Nameethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3N(C)S2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C46H51N5O6S/c1-5-56-45(52)28-42(41-21-23-44-46(34(41)3)47-48-51(44)24-12-13-25-55-31-35-14-8-6-9-15-35)37-19-18-33(2)38(26-37)29-50-30-39-27-40(57-32-36-16-10-7-11-17-36)20-22-43(39)49(4)58(50,53)54/h6-11,14-23,26-27,42H,5,12-13,24-25,28-32H2,1-4H3
InChIKeyJSNAYUOKSJMWHF-UHFFFAOYSA-N
XLogP8.41
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061449
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate
CID 166172898
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061864
ethyl 3-[4-chloro-3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061857
ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166172883
ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166172658
ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166172721
ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166172687
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061789
ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061718
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061817
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate (CID 166061885) is ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3N(C)S2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C.
What is the InChIKey of ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
The InChIKey is JSNAYUOKSJMWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N5O6S/c1-5-56-45(52)28-42(41-21-23-44-46(34(41)3)47-48-51(44)24-12-13-25-55-31-35-14-8-6-9-15-35)37-19-18-33(2)38(26-37)29-50-30-39-27-40(57-32-36-16-10-7-11-17-36)20-22-43(39)49(4)58(50,53)54/h6-11,14-23,26-27,42H,5,12-13,24-25,28-32H2,1-4H3.
What are the key properties of ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate has a molecular weight of 802.01 g/mol, XLogP of 8.41, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).