2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde

C15H10F2N2OS — CID 144775740

IUPAC2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde
SMILESCC(F)(F)c1ccc(-c2nc3ccc(C=O)cc3s2)cn1
InChIInChI=1S/C15H10F2N2OS/c1-15(16,17)13-5-3-10(7-18-13)14-19-11-4-2-9(8-20)6-12(11)21-14/h2-8H,1H3
InChIKeyBKGFSICDXLPHBQ-UHFFFAOYSA-N
MW304.32 g/mol
LogP4.28
Rot. Bonds3

About 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde

2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde (PubChem CID 144775740) has the molecular formula C15H10F2N2OS and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde
PubChem CID144775740
Molecular FormulaC15H10F2N2OS
Molecular Weight304.32 g/mol
Exact Mass304.05
IUPAC Name2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde
SMILESCC(F)(F)c1ccc(-c2nc3ccc(C=O)cc3s2)cn1
InChIInChI=1S/C15H10F2N2OS/c1-15(16,17)13-5-3-10(7-18-13)14-19-11-4-2-9(8-20)6-12(11)21-14/h2-8H,1H3
InChIKeyBKGFSICDXLPHBQ-UHFFFAOYSA-N
XLogP4.28
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930219
2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930223
2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930228
2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde
CID 122424122
sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
CID 58342191
6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
CID 141259148
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde (CID 144775740) is 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde is CC(F)(F)c1ccc(-c2nc3ccc(C=O)cc3s2)cn1.
What is the InChIKey of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is BKGFSICDXLPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2OS/c1-15(16,17)13-5-3-10(7-18-13)14-19-11-4-2-9(8-20)6-12(11)21-14/h2-8H,1H3.
What are the key properties of 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde?
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde has a molecular weight of 304.32 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 144775740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).