4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole

C21H20F2N2OS — CID 138648759

IUPAC4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1cc(F)c2nc(CCC(C)c3cc(F)c4ncsc4c3)oc2c1
InChIInChI=1S/C21H20F2N2OS/c1-11(2)13-6-15(22)20-17(8-13)26-19(25-20)5-4-12(3)14-7-16(23)21-18(9-14)27-10-24-21/h6-12H,4-5H2,1-3H3
InChIKeyATHVLHIIOBTZDS-UHFFFAOYSA-N
MW386.47 g/mol
LogP6.58
Rot. Bonds5

About 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole

4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole (PubChem CID 138648759) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole
PubChem CID138648759
Molecular FormulaC21H20F2N2OS
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1cc(F)c2nc(CCC(C)c3cc(F)c4ncsc4c3)oc2c1
InChIInChI=1S/C21H20F2N2OS/c1-11(2)13-6-15(22)20-17(8-13)26-19(25-20)5-4-12(3)14-7-16(23)21-18(9-14)27-10-24-21/h6-12H,4-5H2,1-3H3
InChIKeyATHVLHIIOBTZDS-UHFFFAOYSA-N
XLogP6.58
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole (CID 138648759) is 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole is CC(C)c1cc(F)c2nc(CCC(C)c3cc(F)c4ncsc4c3)oc2c1.
What is the InChIKey of 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole?
The InChIKey is ATHVLHIIOBTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2OS/c1-11(2)13-6-15(22)20-17(8-13)26-19(25-20)5-4-12(3)14-7-16(23)21-18(9-14)27-10-24-21/h6-12H,4-5H2,1-3H3.
What are the key properties of 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole?
4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole has a molecular weight of 386.47 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 138648759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).