(E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide

C91H105BBrN11O11S5 — CID 160618023

About (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide (PubChem CID 160618023) has the molecular formula C91H105BBrN11O11S5 and a molecular weight of 1779.96 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
• PubChem CID: 160618023
• Molecular Formula: C91H105BBrN11O11S5
• Molecular Weight: 1779.96 g/mol
• Exact Mass: 1777.59
• IUPAC Name: (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1/C=C/C(N)=O.Cc1ccc(Br)cc1/C=C/C(N)=O.Cc1nc(C)c(-c2ccc(-c3cccc(NS(C)(=O)=O)c3)c(CCC(N)=O)c2)s1.Cc1nc(C)c(-c2ccc(C)c(/C=C/C(N)=O)c2)s1.Cc1nc(C)c(-c2ccc(C)c(CCC(N)=O)c2)s1.Cc1nc(C)c(-c2ccc(O)c(CCC(N)=O)c2)s1
• InChI: InChI=1S/C21H23N3O3S2.C16H22BNO3.C15H18N2OS.C15H16N2OS.C14H16N2O2S.C10H10BrNO/c1-13-21(28-14(2)23-13)17-7-9-19(16(11-17)8-10-20(22)25)15-5-4-6-18(12-15)24-29(3,26)27;1-11-6-8-13(10-12(11)7-9-14(18)19)17-20-15(2,3)16(4,5)21-17;2*1-9-4-5-13(8-12(9)6-7-14(16)18)15-10(2)17-11(3)19-15;1-8-14(19-9(2)16-8)11-3-5-12(17)10(7-11)4-6-13(15)18;1-7-2-4-9(11)6-8(7)3-5-10(12)13/h4-7,9,11-12,24H,8,10H2,1-3H3,(H2,22,25);6-10H,1-5H3,(H2,18,19);4-5,8H,6-7H2,1-3H3,(H2,16,18);4-8H,1-3H3,(H2,16,18);3,5,7,17H,4,6H2,1-2H3,(H2,15,18);2-6H,1H3,(H2,12,13)/b;9-7+;;7-6+;;5-3+
• InChIKey: RGINHTBZVSQKTA-RZPNZHODSA-N
• XLogP: 16.87
• TPSA: 394.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1779.96
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide (CID 160618023) is (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1/C=C/C(N)=O.Cc1ccc(Br)cc1/C=C/C(N)=O.Cc1nc(C)c(-c2ccc(-c3cccc(NS(C)(=O)=O)c3)c(CCC(N)=O)c2)s1.Cc1nc(C)c(-c2ccc(C)c(/C=C/C(N)=O)c2)s1.Cc1nc(C)c(-c2ccc(C)c(CCC(N)=O)c2)s1.Cc1nc(C)c(-c2ccc(O)c(CCC(N)=O)c2)s1.

What is the InChIKey of (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?

The InChIKey is RGINHTBZVSQKTA-RZPNZHODSA-N. The full InChI is InChI=1S/C21H23N3O3S2.C16H22BNO3.C15H18N2OS.C15H16N2OS.C14H16N2O2S.C10H10BrNO/c1-13-21(28-14(2)23-13)17-7-9-19(16(11-17)8-10-20(22)25)15-5-4-6-18(12-15)24-29(3,26)27;1-11-6-8-13(10-12(11)7-9-14(18)19)17-20-15(2,3)16(4,5)21-17;2*1-9-4-5-13(8-12(9)6-7-14(16)18)15-10(2)17-11(3)19-15;1-8-14(19-9(2)16-8)11-3-5-12(17)10(7-11)4-6-13(15)18;1-7-2-4-9(11)6-8(7)3-5-10(12)13/h4-7,9,11-12,24H,8,10H2,1-3H3,(H2,22,25);6-10H,1-5H3,(H2,18,19);4-5,8H,6-7H2,1-3H3,(H2,16,18);4-8H,1-3H3,(H2,16,18);3,5,7,17H,4,6H2,1-2H3,(H2,15,18);2-6H,1H3,(H2,12,13)/b;9-7+;;7-6+;;5-3+.

What are the key properties of (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide?

(E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide has a molecular weight of 1779.96 g/mol, XLogP of 16.87, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-methylphenyl)prop-2-enamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyphenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide;3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]propanamide;(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide;(E)-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160618023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).