2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid

C19H17BrN2O2S — CID 4151299

IUPAC2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1ccc(-c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-22(2)15-9-5-13(6-10-15)19-21-18(16(25-19)11-17(23)24)12-3-7-14(20)8-4-12/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyAVBDLXHPWWYFRM-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid

2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 4151299) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID4151299
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid
SMILESCN(C)c1ccc(-c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C19H17BrN2O2S/c1-22(2)15-9-5-13(6-10-15)19-21-18(16(25-19)11-17(23)24)12-3-7-14(20)8-4-12/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeyAVBDLXHPWWYFRM-UHFFFAOYSA-N
XLogP4.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid (CID 4151299) is 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid is CN(C)c1ccc(-c2nc(-c3ccc(Br)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is AVBDLXHPWWYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-22(2)15-9-5-13(6-10-15)19-21-18(16(25-19)11-17(23)24)12-3-7-14(20)8-4-12/h3-10H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 417.33 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 4151299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).