3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol

C12H11F2NO2S — CID 136594979

IUPAC3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol
SMILESCOc1cccc2sc(C=C(O)C(C)(F)F)nc12
InChIInChI=1S/C12H11F2NO2S/c1-12(13,14)9(16)6-10-15-11-7(17-2)4-3-5-8(11)18-10/h3-6,16H,1-2H3
InChIKeyJWEUOYIAMCUDHF-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.86
Rot. Bonds3

About 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol

3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol (PubChem CID 136594979) has the molecular formula C12H11F2NO2S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol.

Molecular Properties

Compound Name3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol
PubChem CID136594979
Molecular FormulaC12H11F2NO2S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol
SMILESCOc1cccc2sc(C=C(O)C(C)(F)F)nc12
InChIInChI=1S/C12H11F2NO2S/c1-12(13,14)9(16)6-10-15-11-7(17-2)4-3-5-8(11)18-10/h3-6,16H,1-2H3
InChIKeyJWEUOYIAMCUDHF-UHFFFAOYSA-N
XLogP3.86
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol?
The IUPAC name of 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol (CID 136594979) is 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol.
What is the SMILES notation for 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol?
The canonical SMILES for 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol is COc1cccc2sc(C=C(O)C(C)(F)F)nc12.
What is the InChIKey of 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol?
The InChIKey is JWEUOYIAMCUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2S/c1-12(13,14)9(16)6-10-15-11-7(17-2)4-3-5-8(11)18-10/h3-6,16H,1-2H3.
What are the key properties of 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol?
3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol has a molecular weight of 271.29 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(4-methoxy-1,3-benzothiazol-2-yl)but-1-en-2-ol is sourced from PubChem (CID 136594979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).