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

C23H21N5O3S — CID 24889728

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(O)ccc34)cc2)no1
InChIInChI=1S/C23H21N5O3S/c1-23(2,3)19-11-20(27-31-19)26-21(30)24-14-6-4-13(5-7-14)16-12-28-17-9-8-15(29)10-18(17)32-22(28)25-16/h4-12,29H,1-3H3,(H2,24,26,27,30)
InChIKeyGREBSQQIJHEOEL-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.85
Rot. Bonds3

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea (PubChem CID 24889728) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[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-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
PubChem CID24889728
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(O)ccc34)cc2)no1
InChIInChI=1S/C23H21N5O3S/c1-23(2,3)19-11-20(27-31-19)26-21(30)24-14-6-4-13(5-7-14)16-12-28-17-9-8-15(29)10-18(17)32-22(28)25-16/h4-12,29H,1-3H3,(H2,24,26,27,30)
InChIKeyGREBSQQIJHEOEL-UHFFFAOYSA-N
XLogP5.85
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-hydroxyimidazo[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-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea (CID 24889728) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[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-hydroxyimidazo[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-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(O)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea?
The InChIKey is GREBSQQIJHEOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-23(2,3)19-11-20(27-31-19)26-21(30)24-14-6-4-13(5-7-14)16-12-28-17-9-8-15(29)10-18(17)32-22(28)25-16/h4-12,29H,1-3H3,(H2,24,26,27,30).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea has a molecular weight of 447.52 g/mol, XLogP of 5.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 24889728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).