5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole

C14H8ClF2NOS — CID 68731409

IUPAC5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole
SMILESFc1ccc(OCc2nc3cc(Cl)ccc3s2)c(F)c1
InChIInChI=1S/C14H8ClF2NOS/c15-8-1-4-13-11(5-8)18-14(20-13)7-19-12-3-2-9(16)6-10(12)17/h1-6H,7H2
InChIKeyMMIAOJUQXZDLBI-UHFFFAOYSA-N
MW311.74 g/mol
LogP4.81
Rot. Bonds3

About 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole

5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole (PubChem CID 68731409) has the molecular formula C14H8ClF2NOS and a molecular weight of 311.74 g/mol. Its IUPAC name is 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole
PubChem CID68731409
Molecular FormulaC14H8ClF2NOS
Molecular Weight311.74 g/mol
Exact Mass311.00
IUPAC Name5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole
SMILESFc1ccc(OCc2nc3cc(Cl)ccc3s2)c(F)c1
InChIInChI=1S/C14H8ClF2NOS/c15-8-1-4-13-11(5-8)18-14(20-13)7-19-12-3-2-9(16)6-10(12)17/h1-6H,7H2
InChIKeyMMIAOJUQXZDLBI-UHFFFAOYSA-N
XLogP4.81
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole (CID 68731409) is 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole is Fc1ccc(OCc2nc3cc(Cl)ccc3s2)c(F)c1.
What is the InChIKey of 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole?
The InChIKey is MMIAOJUQXZDLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NOS/c15-8-1-4-13-11(5-8)18-14(20-13)7-19-12-3-2-9(16)6-10(12)17/h1-6H,7H2.
What are the key properties of 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole?
5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 311.74 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,4-difluorophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 68731409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).