7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole

C15H10ClFN2OS — CID 11616746

IUPAC7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole
SMILESCc1nc(C#CCCc2nc3cc(F)cc(Cl)c3o2)cs1
InChIInChI=1S/C15H10ClFN2OS/c1-9-18-11(8-21-9)4-2-3-5-14-19-13-7-10(17)6-12(16)15(13)20-14/h6-8H,3,5H2,1H3
InChIKeyLAEUWYWJNHGVPY-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.37
Rot. Bonds2

About 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole

7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole (PubChem CID 11616746) has the molecular formula C15H10ClFN2OS and a molecular weight of 320.78 g/mol. Its IUPAC name is 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole
PubChem CID11616746
Molecular FormulaC15H10ClFN2OS
Molecular Weight320.78 g/mol
Exact Mass320.02
IUPAC Name7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole
SMILESCc1nc(C#CCCc2nc3cc(F)cc(Cl)c3o2)cs1
InChIInChI=1S/C15H10ClFN2OS/c1-9-18-11(8-21-9)4-2-3-5-14-19-13-7-10(17)6-12(16)15(13)20-14/h6-8H,3,5H2,1H3
InChIKeyLAEUWYWJNHGVPY-UHFFFAOYSA-N
XLogP4.37
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole?
The IUPAC name of 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole (CID 11616746) is 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole.
What is the SMILES notation for 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole?
The canonical SMILES for 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole is Cc1nc(C#CCCc2nc3cc(F)cc(Cl)c3o2)cs1.
What is the InChIKey of 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole?
The InChIKey is LAEUWYWJNHGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2OS/c1-9-18-11(8-21-9)4-2-3-5-14-19-13-7-10(17)6-12(16)15(13)20-14/h6-8H,3,5H2,1H3.
What are the key properties of 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole?
7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole has a molecular weight of 320.78 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)but-3-ynyl]-1,3-benzoxazole is sourced from PubChem (CID 11616746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).