1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

C57H44F3N13O14S4 — CID 161440493

IUPAC1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2ncsc2c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc3ncsc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc2ncsc2c1.Oc1ccc2ncsc2c1
InChIInChI=1S/C20H18N4O4S.C18H14N4O4S.C10H6N4O3S.C7H5NOS.C2HF3O2/c1-3-27-20(25)18-19(28-15-8-9-16-17(10-15)29-12-21-16)24(23-22-18)11-13-4-6-14(26-2)7-5-13;1-25-12-4-2-11(3-5-12)9-22-17(16(18(23)24)20-21-22)26-13-6-7-14-15(8-13)27-10-19-14;15-10(16)8-9(13-14-12-8)17-5-1-2-6-7(3-5)18-4-11-6;9-5-1-2-6-7(3-5)10-4-8-6;3-2(4,5)1(6)7/h4-10,12H,3,11H2,1-2H3;2-8,10H,9H2,1H3,(H,23,24);1-4H,(H,15,16)(H,12,13,14);1-4,9H;(H,6,7)
InChIKeyPDKIYRXACNKDRL-UHFFFAOYSA-N
MW1320.32 g/mol
LogP11.89
Rot. Bonds16

About 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 161440493) has the molecular formula C57H44F3N13O14S4 and a molecular weight of 1320.32 g/mol. Its IUPAC name is 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID161440493
Molecular FormulaC57H44F3N13O14S4
Molecular Weight1320.32 g/mol
Exact Mass1319.20
IUPAC Name1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2ncsc2c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc3ncsc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc2ncsc2c1.Oc1ccc2ncsc2c1
InChIInChI=1S/C20H18N4O4S.C18H14N4O4S.C10H6N4O3S.C7H5NOS.C2HF3O2/c1-3-27-20(25)18-19(28-15-8-9-16-17(10-15)29-12-21-16)24(23-22-18)11-13-4-6-14(26-2)7-5-13;1-25-12-4-2-11(3-5-12)9-22-17(16(18(23)24)20-21-22)26-13-6-7-14-15(8-13)27-10-19-14;15-10(16)8-9(13-14-12-8)17-5-1-2-6-7(3-5)18-4-11-6;9-5-1-2-6-7(3-5)10-4-8-6;3-2(4,5)1(6)7/h4-10,12H,3,11H2,1-2H3;2-8,10H,9H2,1H3,(H,23,24);1-4H,(H,15,16)(H,12,13,14);1-4,9H;(H,6,7)
InChIKeyPDKIYRXACNKDRL-UHFFFAOYSA-N
XLogP11.89
TPSA359.13 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.32
LogP ≤ 511.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3,4-difluorophenol;5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 160888205
4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 162232303
2,5-dichlorophenol;5-(2,5-dichlorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(2,5-dichlorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(2,5-dichlorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159542284
bromocyclopropane;1-bromo-3-cyclopropyloxybenzene;3-bromophenol;3-cyclopropyloxyphenol;5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3-cyclopropyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(3-cyclopropyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-(3-cyclopropyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 160605622
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-(3-piperidin-1-ylphenyl)phenoxy]triazole-4-carboxylic acid;4-[4-(3-piperidin-1-ylphenyl)phenoxy]-1H-triazole-5-carboxylic acid;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2,2,2-trifluoroacetic acid
CID 161158441
(3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate
CID 160979126
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
1-[2-chloro-5-(trifluoromethoxy)phenyl]-4-methylpiperidine;5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159857065
4-bromo-1-chloro-2-cyclobutyloxybenzene;5-bromo-2-chlorophenol;4-chloro-3-cyclobutyloxyphenol;4-(4-chloro-3-cyclobutyloxyphenoxy)-1H-triazole-5-carboxylic acid;2-(4-chloro-3-cyclobutyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;cyclobutanol;ethyl 5-(4-chloro-3-cyclobutyloxyphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-(4-chloro-3-cyclobutyloxyphenoxy)-1H-triazole-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161333754
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxytriazole-4-carboxylic acid;4-[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 160623008
1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 157445393

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 161440493) is 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2ncsc2c1.COc1ccc(Cn2nnc(C(=O)O)c2Oc2ccc3ncsc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1Oc1ccc2ncsc2c1.Oc1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is PDKIYRXACNKDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S.C18H14N4O4S.C10H6N4O3S.C7H5NOS.C2HF3O2/c1-3-27-20(25)18-19(28-15-8-9-16-17(10-15)29-12-21-16)24(23-22-18)11-13-4-6-14(26-2)7-5-13;1-25-12-4-2-11(3-5-12)9-22-17(16(18(23)24)20-21-22)26-13-6-7-14-15(8-13)27-10-19-14;15-10(16)8-9(13-14-12-8)17-5-1-2-6-7(3-5)18-4-11-6;9-5-1-2-6-7(3-5)10-4-8-6;3-2(4,5)1(6)7/h4-10,12H,3,11H2,1-2H3;2-8,10H,9H2,1H3,(H,23,24);1-4H,(H,15,16)(H,12,13,14);1-4,9H;(H,6,7).
What are the key properties of 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1320.32 g/mol, XLogP of 11.89, 16 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161440493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).