2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid

C21H18BrNO4S — CID 6450677

IUPAC2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(/C=C/c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1OC
InChIInChI=1S/C21H18BrNO4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-19-23-21(18(28-19)12-20(24)25)14-5-7-15(22)8-6-14/h3-11H,12H2,1-2H3,(H,24,25)/b10-4+
InChIKeyBKUCFGPQJKZBMH-ONNFQVAWSA-N
MW460.35 g/mol
LogP5.39
Rot. Bonds7

About 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 6450677) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID6450677
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC Name2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(/C=C/c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1OC
InChIInChI=1S/C21H18BrNO4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-19-23-21(18(28-19)12-20(24)25)14-5-7-15(22)8-6-14/h3-11H,12H2,1-2H3,(H,24,25)/b10-4+
InChIKeyBKUCFGPQJKZBMH-ONNFQVAWSA-N
XLogP5.39
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 6450669
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
CID 6447756
2-[4-(3,4-dimethoxyphenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]acetic acid
CID 97181011
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 108764529
5-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenolate
CID 54717115
2-[2-(dimethylamino)-4-(4-methoxy-3-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 97180987
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
2-[4-(4-methoxy-3-methylphenyl)-2-propyl-1,3-thiazol-5-yl]acetic acid
CID 82069391
2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 56695440
2-[2-(2-methoxyphenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 154186079
2-[4-(4-chlorophenyl)-2-[(E)-2-(2-fluorophenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
CID 6450642

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid (CID 6450677) is 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid is COc1ccc(/C=C/c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1OC.
What is the InChIKey of 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is BKUCFGPQJKZBMH-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-19-23-21(18(28-19)12-20(24)25)14-5-7-15(22)8-6-14/h3-11H,12H2,1-2H3,(H,24,25)/b10-4+.
What are the key properties of 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 460.35 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 6450677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).