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

C15H10ClF2NOS — CID 138725747

IUPAC5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole
SMILESCc1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C15H10ClF2NOS/c1-8-10(17)3-4-12(15(8)18)20-7-14-19-11-6-9(16)2-5-13(11)21-14/h2-6H,7H2,1H3
InChIKeyVKTIAEDRKUJKGX-UHFFFAOYSA-N
MW325.77 g/mol
LogP5.12
Rot. Bonds3

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

5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole (PubChem CID 138725747) has the molecular formula C15H10ClF2NOS and a molecular weight of 325.77 g/mol. Its IUPAC name is 5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole
PubChem CID138725747
Molecular FormulaC15H10ClF2NOS
Molecular Weight325.77 g/mol
Exact Mass325.01
IUPAC Name5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole
SMILESCc1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C15H10ClF2NOS/c1-8-10(17)3-4-12(15(8)18)20-7-14-19-11-6-9(16)2-5-13(11)21-14/h2-6H,7H2,1H3
InChIKeyVKTIAEDRKUJKGX-UHFFFAOYSA-N
XLogP5.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.77
LogP ≤ 55.12
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-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole (CID 138725747) is 5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole is Cc1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.
What is the InChIKey of 5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole?
The InChIKey is VKTIAEDRKUJKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NOS/c1-8-10(17)3-4-12(15(8)18)20-7-14-19-11-6-9(16)2-5-13(11)21-14/h2-6H,7H2,1H3.
What are the key properties of 5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole?
5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole has a molecular weight of 325.77 g/mol, XLogP of 5.12, 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-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 138725747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).