5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole

C11H11F2NS — CID 90295858

IUPAC5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole
SMILESC=C1Sc2c(F)cc(F)cc2N1C(C)C
InChIInChI=1S/C11H11F2NS/c1-6(2)14-7(3)15-11-9(13)4-8(12)5-10(11)14/h4-6H,3H2,1-2H3
InChIKeyUYUJTVDWIHAFDY-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.76
Rot. Bonds1

About 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole

5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole (PubChem CID 90295858) has the molecular formula C11H11F2NS and a molecular weight of 227.28 g/mol. Its IUPAC name is 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole
PubChem CID90295858
Molecular FormulaC11H11F2NS
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole
SMILESC=C1Sc2c(F)cc(F)cc2N1C(C)C
InChIInChI=1S/C11H11F2NS/c1-6(2)14-7(3)15-11-9(13)4-8(12)5-10(11)14/h4-6H,3H2,1-2H3
InChIKeyUYUJTVDWIHAFDY-UHFFFAOYSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole (CID 90295858) is 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole is C=C1Sc2c(F)cc(F)cc2N1C(C)C.
What is the InChIKey of 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole?
The InChIKey is UYUJTVDWIHAFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NS/c1-6(2)14-7(3)15-11-9(13)4-8(12)5-10(11)14/h4-6H,3H2,1-2H3.
What are the key properties of 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole?
5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole has a molecular weight of 227.28 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-methylidene-3-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 90295858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).