2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid

C28H19BrClNO2S — CID 134289854

IUPAC2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc(-c4ccc(Br)cc4)cc3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H19BrClNO2S/c1-16-14-24-27(26(23(16)15-25(32)33)19-8-12-22(30)13-9-19)34-28(31-24)20-4-2-17(3-5-20)18-6-10-21(29)11-7-18/h2-14H,15H2,1H3,(H,32,33)
InChIKeyYCWPGXHWDXBZMS-UHFFFAOYSA-N
MW548.89 g/mol
LogP8.65
Rot. Bonds5

About 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid

2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289854) has the molecular formula C28H19BrClNO2S and a molecular weight of 548.89 g/mol. Its IUPAC name is 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289854
Molecular FormulaC28H19BrClNO2S
Molecular Weight548.89 g/mol
Exact Mass547.00
IUPAC Name2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3ccc(-c4ccc(Br)cc4)cc3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C28H19BrClNO2S/c1-16-14-24-27(26(23(16)15-25(32)33)19-8-12-22(30)13-9-19)34-28(31-24)20-4-2-17(3-5-20)18-6-10-21(29)11-7-18/h2-14H,15H2,1H3,(H,32,33)
InChIKeyYCWPGXHWDXBZMS-UHFFFAOYSA-N
XLogP8.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134289854) is 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3ccc(-c4ccc(Br)cc4)cc3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is YCWPGXHWDXBZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrClNO2S/c1-16-14-24-27(26(23(16)15-25(32)33)19-8-12-22(30)13-9-19)34-28(31-24)20-4-2-17(3-5-20)18-6-10-21(29)11-7-18/h2-14H,15H2,1H3,(H,32,33).
What are the key properties of 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 548.89 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-bromophenyl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).