benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate

C24H15BrN2O3S — CID 139762956

IUPACbenzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nc(-c2ccccc2)oc1-c1nc2cc(Br)ccc2s1
InChIInChI=1S/C24H15BrN2O3S/c25-17-11-12-19-18(13-17)26-23(31-19)21-20(24(28)29-14-15-7-3-1-4-8-15)27-22(30-21)16-9-5-2-6-10-16/h1-13H,14H2
InChIKeyIFPYYVAKUGQZAS-UHFFFAOYSA-N
MW491.37 g/mol
LogP6.74
Rot. Bonds5

About benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate

benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 139762956) has the molecular formula C24H15BrN2O3S and a molecular weight of 491.37 g/mol. Its IUPAC name is benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID139762956
Molecular FormulaC24H15BrN2O3S
Molecular Weight491.37 g/mol
Exact Mass490.00
IUPAC Namebenzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1nc(-c2ccccc2)oc1-c1nc2cc(Br)ccc2s1
InChIInChI=1S/C24H15BrN2O3S/c25-17-11-12-19-18(13-17)26-23(31-19)21-20(24(28)29-14-15-7-3-1-4-8-15)27-22(30-21)16-9-5-2-6-10-16/h1-13H,14H2
InChIKeyIFPYYVAKUGQZAS-UHFFFAOYSA-N
XLogP6.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate (CID 139762956) is benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)c1nc(-c2ccccc2)oc1-c1nc2cc(Br)ccc2s1.
What is the InChIKey of benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is IFPYYVAKUGQZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2O3S/c25-17-11-12-19-18(13-17)26-23(31-19)21-20(24(28)29-14-15-7-3-1-4-8-15)27-22(30-21)16-9-5-2-6-10-16/h1-13H,14H2.
What are the key properties of benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate?
benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 491.37 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(5-bromo-1,3-benzothiazol-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139762956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).