5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane

C71H87BBr4N6O13S3 — CID 167554029

IUPAC5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane
SMILESBrB(Br)Br.CCOC(=O)C(CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1.CCOC(=O)C(CC)(CCC(=O)OCc1ccccc1)C(=O)CBr.CCOC(=O)C(CC)(CCC(=O)OCc1ccccc1)c1csc(Nc2ccc(C)cc2)n1.Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C26H30N2O4S.C19H24N2O4S.C18H23BrO5.C8H10N2S.BBr3/c1-4-26(24(30)31-5-2,16-15-23(29)32-17-20-9-7-6-8-10-20)22-18-33-25(28-22)27-21-13-11-19(3)12-14-21;1-4-19(11-10-16(22)23,17(24)25-5-2)15-12-26-18(21-15)20-14-8-6-13(3)7-9-14;1-3-18(15(20)12-19,17(22)23-4-2)11-10-16(21)24-13-14-8-6-5-7-9-14;1-6-2-4-7(5-3-6)10-8(9)11;2-1(3)4/h6-14,18H,4-5,15-17H2,1-3H3,(H,27,28);6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23);5-9H,3-4,10-13H2,1-2H3;2-5H,1H3,(H3,9,10,11);
InChIKeyCTTPWEFINAIYIX-UHFFFAOYSA-N
MW1659.13 g/mol
LogP17.44
Rot. Bonds31

About 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane

5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane (PubChem CID 167554029) has the molecular formula C71H87BBr4N6O13S3 and a molecular weight of 1659.13 g/mol. Its IUPAC name is 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane.

Molecular Properties

Compound Name5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane
PubChem CID167554029
Molecular FormulaC71H87BBr4N6O13S3
Molecular Weight1659.13 g/mol
Exact Mass1654.23
IUPAC Name5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane
SMILESBrB(Br)Br.CCOC(=O)C(CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1.CCOC(=O)C(CC)(CCC(=O)OCc1ccccc1)C(=O)CBr.CCOC(=O)C(CC)(CCC(=O)OCc1ccccc1)c1csc(Nc2ccc(C)cc2)n1.Cc1ccc(NC(N)=S)cc1
InChIInChI=1S/C26H30N2O4S.C19H24N2O4S.C18H23BrO5.C8H10N2S.BBr3/c1-4-26(24(30)31-5-2,16-15-23(29)32-17-20-9-7-6-8-10-20)22-18-33-25(28-22)27-21-13-11-19(3)12-14-21;1-4-19(11-10-16(22)23,17(24)25-5-2)15-12-26-18(21-15)20-14-8-6-13(3)7-9-14;1-3-18(15(20)12-19,17(22)23-4-2)11-10-16(21)24-13-14-8-6-5-7-9-14;1-6-2-4-7(5-3-6)10-8(9)11;2-1(3)4/h6-14,18H,4-5,15-17H2,1-3H3,(H,27,28);6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23);5-9H,3-4,10-13H2,1-2H3;2-5H,1H3,(H3,9,10,11);
InChIKeyCTTPWEFINAIYIX-UHFFFAOYSA-N
XLogP17.44
TPSA273.76 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.13
LogP ≤ 517.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane?
The IUPAC name of 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane (CID 167554029) is 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane.
What is the SMILES notation for 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane?
The canonical SMILES for 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane is BrB(Br)Br.CCOC(=O)C(CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1.CCOC(=O)C(CC)(CCC(=O)OCc1ccccc1)C(=O)CBr.CCOC(=O)C(CC)(CCC(=O)OCc1ccccc1)c1csc(Nc2ccc(C)cc2)n1.Cc1ccc(NC(N)=S)cc1.
What is the InChIKey of 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane?
The InChIKey is CTTPWEFINAIYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S.C19H24N2O4S.C18H23BrO5.C8H10N2S.BBr3/c1-4-26(24(30)31-5-2,16-15-23(29)32-17-20-9-7-6-8-10-20)22-18-33-25(28-22)27-21-13-11-19(3)12-14-21;1-4-19(11-10-16(22)23,17(24)25-5-2)15-12-26-18(21-15)20-14-8-6-13(3)7-9-14;1-3-18(15(20)12-19,17(22)23-4-2)11-10-16(21)24-13-14-8-6-5-7-9-14;1-6-2-4-7(5-3-6)10-8(9)11;2-1(3)4/h6-14,18H,4-5,15-17H2,1-3H3,(H,27,28);6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23);5-9H,3-4,10-13H2,1-2H3;2-5H,1H3,(H3,9,10,11);.
What are the key properties of 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane?
5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane has a molecular weight of 1659.13 g/mol, XLogP of 17.44, 31 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane is sourced from PubChem (CID 167554029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).