5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole

C16H14FNO3S — CID 11645421

IUPAC5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
SMILESCOCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
InChIInChI=1S/C16H14FNO3S/c1-19-9-21-13-5-3-10(7-14(13)20-2)16-18-12-8-11(17)4-6-15(12)22-16/h3-8H,9H2,1-2H3
InChIKeyMQMAISRQZKYRSL-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.09
Rot. Bonds5

About 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole

5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole (PubChem CID 11645421) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
PubChem CID11645421
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
SMILESCOCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OC
InChIInChI=1S/C16H14FNO3S/c1-19-9-21-13-5-3-10(7-14(13)20-2)16-18-12-8-11(17)4-6-15(12)22-16/h3-8H,9H2,1-2H3
InChIKeyMQMAISRQZKYRSL-UHFFFAOYSA-N
XLogP4.09
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole (CID 11645421) is 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole is COCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OC.
What is the InChIKey of 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole?
The InChIKey is MQMAISRQZKYRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-19-9-21-13-5-3-10(7-14(13)20-2)16-18-12-8-11(17)4-6-15(12)22-16/h3-8H,9H2,1-2H3.
What are the key properties of 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole?
5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole has a molecular weight of 319.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 11645421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).