1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid

C84H114N10O13S2 — CID 91461489

IUPAC1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1nc(C(=O)O)cc1C.CCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2OCCCCCC)n2cnc(C(=O)O)c2)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C47H63N5O7S.C37H51N5O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-59-42-26-20-18-24-38(42)49-46(53)44(52-37(4)34-40(50-52)47(54)55)45-48-39-25-19-21-27-43(39)60(56,57)51(45)30-23-32-58-41-29-28-35(2)33-36(41)3;1-3-5-7-9-10-11-12-13-14-19-25-42-35(39-30-22-16-18-24-33(30)49(42,46)47)34(41-27-31(37(44)45)38-28-41)36(43)40-29-21-15-17-23-32(29)48-26-20-8-6-4-2/h18-21,24-29,33-34,44H,5-17,22-23,30-32H2,1-4H3,(H,49,53)(H,54,55);15-18,21-24,27-28,34H,3-14,19-20,25-26H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyWBPNPIONHSZMAI-UHFFFAOYSA-N
MW1536.03 g/mol
LogP19.13
Rot. Bonds48

About 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid

1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid (PubChem CID 91461489) has the molecular formula C84H114N10O13S2 and a molecular weight of 1536.03 g/mol. Its IUPAC name is 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid
PubChem CID91461489
Molecular FormulaC84H114N10O13S2
Molecular Weight1536.03 g/mol
Exact Mass1534.80
IUPAC Name1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1nc(C(=O)O)cc1C.CCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2OCCCCCC)n2cnc(C(=O)O)c2)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C47H63N5O7S.C37H51N5O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-59-42-26-20-18-24-38(42)49-46(53)44(52-37(4)34-40(50-52)47(54)55)45-48-39-25-19-21-27-43(39)60(56,57)51(45)30-23-32-58-41-29-28-35(2)33-36(41)3;1-3-5-7-9-10-11-12-13-14-19-25-42-35(39-30-22-16-18-24-33(30)49(42,46)47)34(41-27-31(37(44)45)38-28-41)36(43)40-29-21-15-17-23-32(29)48-26-20-8-6-4-2/h18-21,24-29,33-34,44H,5-17,22-23,30-32H2,1-4H3,(H,49,53)(H,54,55);15-18,21-24,27-28,34H,3-14,19-20,25-26H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyWBPNPIONHSZMAI-UHFFFAOYSA-N
XLogP19.13
TPSA295.61 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.03
LogP ≤ 519.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

1-[2-(5-chloro-2-methoxyanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]imidazole-4-carboxylic acid;1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-octoxyanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 91108748
4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 20722439
1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 58825247
2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 20722316
2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid
CID 20722315
N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
CID 20722576
N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
CID 58720585
diethyl 1-[2-(2-fluoroanilino)-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate
CID 20722452
2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 20778535
ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
CID 20722475
1-[1-[2-[2-(2,4-dimethylphenoxy)butanoylamino]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
CID 20722306
benzene;2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 91197334

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid (CID 91461489) is 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid is CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1nc(C(=O)O)cc1C.CCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2OCCCCCC)n2cnc(C(=O)O)c2)=Nc2ccccc2S1(=O)=O.
What is the InChIKey of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
The InChIKey is WBPNPIONHSZMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N5O7S.C37H51N5O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-59-42-26-20-18-24-38(42)49-46(53)44(52-37(4)34-40(50-52)47(54)55)45-48-39-25-19-21-27-43(39)60(56,57)51(45)30-23-32-58-41-29-28-35(2)33-36(41)3;1-3-5-7-9-10-11-12-13-14-19-25-42-35(39-30-22-16-18-24-33(30)49(42,46)47)34(41-27-31(37(44)45)38-28-41)36(43)40-29-21-15-17-23-32(29)48-26-20-8-6-4-2/h18-21,24-29,33-34,44H,5-17,22-23,30-32H2,1-4H3,(H,49,53)(H,54,55);15-18,21-24,27-28,34H,3-14,19-20,25-26H2,1-2H3,(H,40,43)(H,44,45).
What are the key properties of 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid?
1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid has a molecular weight of 1536.03 g/mol, XLogP of 19.13, 48 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-hexadecoxyanilino)-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid;1-[1-(2-dodecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-(2-hexoxyanilino)-2-oxoethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 91461489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).