2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole

C20H11Br2Cl2NOS — CID 126272669

IUPAC2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
SMILESClc1ccc(COc2c(Br)cc(-c3nc4ccccc4s3)cc2Br)c(Cl)c1
InChIInChI=1S/C20H11Br2Cl2NOS/c21-14-7-12(20-25-17-3-1-2-4-18(17)27-20)8-15(22)19(14)26-10-11-5-6-13(23)9-16(11)24/h1-9H,10H2
InChIKeyXHCFPSFGBUVUFS-UHFFFAOYSA-N
MW544.10 g/mol
LogP8.37
Rot. Bonds4

About 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole

2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole (PubChem CID 126272669) has the molecular formula C20H11Br2Cl2NOS and a molecular weight of 544.10 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
PubChem CID126272669
Molecular FormulaC20H11Br2Cl2NOS
Molecular Weight544.10 g/mol
Exact Mass540.83
IUPAC Name2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
SMILESClc1ccc(COc2c(Br)cc(-c3nc4ccccc4s3)cc2Br)c(Cl)c1
InChIInChI=1S/C20H11Br2Cl2NOS/c21-14-7-12(20-25-17-3-1-2-4-18(17)27-20)8-15(22)19(14)26-10-11-5-6-13(23)9-16(11)24/h1-9H,10H2
InChIKeyXHCFPSFGBUVUFS-UHFFFAOYSA-N
XLogP8.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole (CID 126272669) is 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole is Clc1ccc(COc2c(Br)cc(-c3nc4ccccc4s3)cc2Br)c(Cl)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is XHCFPSFGBUVUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2Cl2NOS/c21-14-7-12(20-25-17-3-1-2-4-18(17)27-20)8-15(22)19(14)26-10-11-5-6-13(23)9-16(11)24/h1-9H,10H2.
What are the key properties of 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 544.10 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 126272669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).