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

C20H13Cl2NOS — CID 91678634

IUPAC2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
SMILESClc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)c(Cl)c1
InChIInChI=1S/C20H13Cl2NOS/c21-15-8-5-14(17(22)11-15)12-24-16-9-6-13(7-10-16)20-23-18-3-1-2-4-19(18)25-20/h1-11H,12H2
InChIKeyZDOUFHUVSRIDNU-UHFFFAOYSA-N
MW386.30 g/mol
LogP6.85
Rot. Bonds4

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

2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole (PubChem CID 91678634) has the molecular formula C20H13Cl2NOS and a molecular weight of 386.30 g/mol. Its IUPAC name is 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
PubChem CID91678634
Molecular FormulaC20H13Cl2NOS
Molecular Weight386.30 g/mol
Exact Mass385.01
IUPAC Name2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole
SMILESClc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)c(Cl)c1
InChIInChI=1S/C20H13Cl2NOS/c21-15-8-5-14(17(22)11-15)12-24-16-9-6-13(7-10-16)20-23-18-3-1-2-4-19(18)25-20/h1-11H,12H2
InChIKeyZDOUFHUVSRIDNU-UHFFFAOYSA-N
XLogP6.85
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.30
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole (CID 91678634) is 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole is Clc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is ZDOUFHUVSRIDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NOS/c21-15-8-5-14(17(22)11-15)12-24-16-9-6-13(7-10-16)20-23-18-3-1-2-4-19(18)25-20/h1-11H,12H2.
What are the key properties of 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole?
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 386.30 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 91678634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).