1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea

C23H20FN5O2S — CID 24890061

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(F)ccc34)cc2)no1
InChIInChI=1S/C23H20FN5O2S/c1-23(2,3)19-11-20(28-31-19)27-21(30)25-15-7-4-13(5-8-15)16-12-29-17-9-6-14(24)10-18(17)32-22(29)26-16/h4-12H,1-3H3,(H2,25,27,28,30)
InChIKeyNTIGPYCMJUORAQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.28
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea (PubChem CID 24890061) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
PubChem CID24890061
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(F)ccc34)cc2)no1
InChIInChI=1S/C23H20FN5O2S/c1-23(2,3)19-11-20(28-31-19)27-21(30)25-15-7-4-13(5-8-15)16-12-29-17-9-6-14(24)10-18(17)32-22(29)26-16/h4-12H,1-3H3,(H2,25,27,28,30)
InChIKeyNTIGPYCMJUORAQ-UHFFFAOYSA-N
XLogP6.28
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea (CID 24890061) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(F)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea?
The InChIKey is NTIGPYCMJUORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-23(2,3)19-11-20(28-31-19)27-21(30)25-15-7-4-13(5-8-15)16-12-29-17-9-6-14(24)10-18(17)32-22(29)26-16/h4-12H,1-3H3,(H2,25,27,28,30).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea has a molecular weight of 449.51 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 24890061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).