5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole

C14H9FINOS — CID 11675390

IUPAC5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1I
InChIInChI=1S/C14H9FINOS/c1-18-12-4-2-8(6-10(12)16)14-17-11-7-9(15)3-5-13(11)19-14/h2-7H,1H3
InChIKeyXLEYNLFASXSBKV-UHFFFAOYSA-N
MW385.20 g/mol
LogP4.72
Rot. Bonds2

About 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole

5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole (PubChem CID 11675390) has the molecular formula C14H9FINOS and a molecular weight of 385.20 g/mol. Its IUPAC name is 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole
PubChem CID11675390
Molecular FormulaC14H9FINOS
Molecular Weight385.20 g/mol
Exact Mass384.94
IUPAC Name5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1I
InChIInChI=1S/C14H9FINOS/c1-18-12-4-2-8(6-10(12)16)14-17-11-7-9(15)3-5-13(11)19-14/h2-7H,1H3
InChIKeyXLEYNLFASXSBKV-UHFFFAOYSA-N
XLogP4.72
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole (CID 11675390) is 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole is COc1ccc(-c2nc3cc(F)ccc3s2)cc1I.
What is the InChIKey of 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole?
The InChIKey is XLEYNLFASXSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FINOS/c1-18-12-4-2-8(6-10(12)16)14-17-11-7-9(15)3-5-13(11)19-14/h2-7H,1H3.
What are the key properties of 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole?
5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole has a molecular weight of 385.20 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-iodo-4-methoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 11675390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).