1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C23H16F2N6O2S — CID 87127677

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(F)cc5s4)c(F)c3)ccn2)cn1
InChIInChI=1S/C23H16F2N6O2S/c1-31-12-13(11-27-31)20-10-16(6-7-26-20)33-15-3-5-18(17(25)9-15)28-22(32)30-23-29-19-4-2-14(24)8-21(19)34-23/h2-12H,1H3,(H2,28,29,30,32)
InChIKeyIMRUJSFGRQOTSM-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.81
Rot. Bonds5

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 87127677) has the molecular formula C23H16F2N6O2S and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID87127677
Molecular FormulaC23H16F2N6O2S
Molecular Weight478.48 g/mol
Exact Mass478.10
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(F)cc5s4)c(F)c3)ccn2)cn1
InChIInChI=1S/C23H16F2N6O2S/c1-31-12-13(11-27-31)20-10-16(6-7-26-20)33-15-3-5-18(17(25)9-15)28-22(32)30-23-29-19-4-2-14(24)8-21(19)34-23/h2-12H,1H3,(H2,28,29,30,32)
InChIKeyIMRUJSFGRQOTSM-UHFFFAOYSA-N
XLogP5.81
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 87127677) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(F)cc5s4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is IMRUJSFGRQOTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6O2S/c1-31-12-13(11-27-31)20-10-16(6-7-26-20)33-15-3-5-18(17(25)9-15)28-22(32)30-23-29-19-4-2-14(24)8-21(19)34-23/h2-12H,1H3,(H2,28,29,30,32).
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 478.48 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 87127677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).