3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one

C18H14F2INO2S — CID 162589755

IUPAC3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one
SMILESC=Ic1ccccc1Oc1ccc2c(c1)sc(=O)n2CC1CC1(F)F
InChIInChI=1S/C18H14F2INO2S/c1-21-13-4-2-3-5-15(13)24-12-6-7-14-16(8-12)25-17(23)22(14)10-11-9-18(11,19)20/h2-8,11H,1,9-10H2
InChIKeyWSALZKSNELHJHL-UHFFFAOYSA-N
MW473.28 g/mol
LogP5.08
Rot. Bonds5

About 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one

3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one (PubChem CID 162589755) has the molecular formula C18H14F2INO2S and a molecular weight of 473.28 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one
PubChem CID162589755
Molecular FormulaC18H14F2INO2S
Molecular Weight473.28 g/mol
Exact Mass472.98
IUPAC Name3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one
SMILESC=Ic1ccccc1Oc1ccc2c(c1)sc(=O)n2CC1CC1(F)F
InChIInChI=1S/C18H14F2INO2S/c1-21-13-4-2-3-5-15(13)24-12-6-7-14-16(8-12)25-17(23)22(14)10-11-9-18(11,19)20/h2-8,11H,1,9-10H2
InChIKeyWSALZKSNELHJHL-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one (CID 162589755) is 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one is C=Ic1ccccc1Oc1ccc2c(c1)sc(=O)n2CC1CC1(F)F.
What is the InChIKey of 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one?
The InChIKey is WSALZKSNELHJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2INO2S/c1-21-13-4-2-3-5-15(13)24-12-6-7-14-16(8-12)25-17(23)22(14)10-11-9-18(11,19)20/h2-8,11H,1,9-10H2.
What are the key properties of 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one?
3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one has a molecular weight of 473.28 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclopropyl)methyl]-6-[2-(methylidene-λ3-iodanyl)phenoxy]-1,3-benzothiazol-2-one is sourced from PubChem (CID 162589755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).