7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole

C16H10ClFN2S — CID 66597879

IUPAC7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
SMILESFc1ccc(Cl)c2sc(CCC#Cc3ccccn3)nc12
InChIInChI=1S/C16H10ClFN2S/c17-12-8-9-13(18)15-16(12)21-14(20-15)7-2-1-5-11-6-3-4-10-19-11/h3-4,6,8-10H,2,7H2
InChIKeyFCUBQQDFHZFINE-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.47
Rot. Bonds2

About 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole

7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole (PubChem CID 66597879) has the molecular formula C16H10ClFN2S and a molecular weight of 316.79 g/mol. Its IUPAC name is 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
PubChem CID66597879
Molecular FormulaC16H10ClFN2S
Molecular Weight316.79 g/mol
Exact Mass316.02
IUPAC Name7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
SMILESFc1ccc(Cl)c2sc(CCC#Cc3ccccn3)nc12
InChIInChI=1S/C16H10ClFN2S/c17-12-8-9-13(18)15-16(12)21-14(20-15)7-2-1-5-11-6-3-4-10-19-11/h3-4,6,8-10H,2,7H2
InChIKeyFCUBQQDFHZFINE-UHFFFAOYSA-N
XLogP4.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
The IUPAC name of 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole (CID 66597879) is 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole.
What is the SMILES notation for 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
The canonical SMILES for 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole is Fc1ccc(Cl)c2sc(CCC#Cc3ccccn3)nc12.
What is the InChIKey of 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
The InChIKey is FCUBQQDFHZFINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2S/c17-12-8-9-13(18)15-16(12)21-14(20-15)7-2-1-5-11-6-3-4-10-19-11/h3-4,6,8-10H,2,7H2.
What are the key properties of 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole?
7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole has a molecular weight of 316.79 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole is sourced from PubChem (CID 66597879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).