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

C76H97ClN10O13S2 — CID 91108748

IUPAC1-[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
SMILESCCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2OCCCCCCCC)n2cc(C(=O)O)cn2)=Nc2ccccc2S1(=O)=O.COc1ccc(Cl)cc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1cnc(C(=O)O)c1
InChIInChI=1S/C45H67N5O6S.C31H30ClN5O7S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-27-33-50-43(47-39-30-24-26-32-41(39)57(50,54)55)42(49-36-37(35-46-49)45(52)53)44(51)48-38-29-23-25-31-40(38)56-34-28-22-10-8-6-4-2;1-19-9-11-25(20(2)15-19)44-14-6-13-37-29(34-22-7-4-5-8-27(22)45(37,41)42)28(36-17-24(31(39)40)33-18-36)30(38)35-23-16-21(32)10-12-26(23)43-3/h23-26,29-32,35-36,42H,3-22,27-28,33-34H2,1-2H3,(H,48,51)(H,52,53);4-5,7-12,15-18,28H,6,13-14H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyYYFFPZWAYUBKFV-UHFFFAOYSA-N
MW1458.26 g/mol
LogP16.74
Rot. Bonds41

About 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

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 (PubChem CID 91108748) has the molecular formula C76H97ClN10O13S2 and a molecular weight of 1458.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID91108748
Molecular FormulaC76H97ClN10O13S2
Molecular Weight1458.26 g/mol
Exact Mass1456.64
IUPAC Name1-[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
SMILESCCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2OCCCCCCCC)n2cc(C(=O)O)cn2)=Nc2ccccc2S1(=O)=O.COc1ccc(Cl)cc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1cnc(C(=O)O)c1
InChIInChI=1S/C45H67N5O6S.C31H30ClN5O7S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-27-33-50-43(47-39-30-24-26-32-41(39)57(50,54)55)42(49-36-37(35-46-49)45(52)53)44(51)48-38-29-23-25-31-40(38)56-34-28-22-10-8-6-4-2;1-19-9-11-25(20(2)15-19)44-14-6-13-37-29(34-22-7-4-5-8-27(22)45(37,41)42)28(36-17-24(31(39)40)33-18-36)30(38)35-23-16-21(32)10-12-26(23)43-3/h23-26,29-32,35-36,42H,3-22,27-28,33-34H2,1-2H3,(H,48,51)(H,52,53);4-5,7-12,15-18,28H,6,13-14H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyYYFFPZWAYUBKFV-UHFFFAOYSA-N
XLogP16.74
TPSA295.61 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.26
LogP ≤ 516.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate
CID 58800840
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate
CID 91172832
6-[2-(4-chloro-2-methoxy-5-methylanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethoxy]-N-ethylsulfonylpyridine-3-carboxamide
CID 58825278
2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 20778535
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
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
N-(5-chloro-2-methoxyphenyl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminoacetamide
CID 58825259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2OCCCCCCCC)n2cc(C(=O)O)cn2)=Nc2ccccc2S1(=O)=O.COc1ccc(Cl)cc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1cnc(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is YYFFPZWAYUBKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N5O6S.C31H30ClN5O7S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-27-33-50-43(47-39-30-24-26-32-41(39)57(50,54)55)42(49-36-37(35-46-49)45(52)53)44(51)48-38-29-23-25-31-40(38)56-34-28-22-10-8-6-4-2;1-19-9-11-25(20(2)15-19)44-14-6-13-37-29(34-22-7-4-5-8-27(22)45(37,41)42)28(36-17-24(31(39)40)33-18-36)30(38)35-23-16-21(32)10-12-26(23)43-3/h23-26,29-32,35-36,42H,3-22,27-28,33-34H2,1-2H3,(H,48,51)(H,52,53);4-5,7-12,15-18,28H,6,13-14H2,1-3H3,(H,35,38)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 1458.26 g/mol, XLogP of 16.74, 41 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91108748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).