3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea

C25H23BrClN3O2S — CID 155514680

IUPAC3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H23BrClN3O2S/c1-3-30(4-2)25(31)29-24-28-15-22(33-24)23(16-6-10-20(27)11-7-16)32-21-12-8-17-13-19(26)9-5-18(17)14-21/h5-15,23H,3-4H2,1-2H3,(H,28,29,31)
InChIKeyOAUMGIWYSDZCIJ-UHFFFAOYSA-N
MW544.90 g/mol
LogP7.75
Rot. Bonds7

About 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea

3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea (PubChem CID 155514680) has the molecular formula C25H23BrClN3O2S and a molecular weight of 544.90 g/mol. Its IUPAC name is 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea
PubChem CID155514680
Molecular FormulaC25H23BrClN3O2S
Molecular Weight544.90 g/mol
Exact Mass543.04
IUPAC Name3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H23BrClN3O2S/c1-3-30(4-2)25(31)29-24-28-15-22(33-24)23(16-6-10-20(27)11-7-16)32-21-12-8-17-13-19(26)9-5-18(17)14-21/h5-15,23H,3-4H2,1-2H3,(H,28,29,31)
InChIKeyOAUMGIWYSDZCIJ-UHFFFAOYSA-N
XLogP7.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.90
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea?
The IUPAC name of 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea (CID 155514680) is 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea?
The canonical SMILES for 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea?
The InChIKey is OAUMGIWYSDZCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O2S/c1-3-30(4-2)25(31)29-24-28-15-22(33-24)23(16-6-10-20(27)11-7-16)32-21-12-8-17-13-19(26)9-5-18(17)14-21/h5-15,23H,3-4H2,1-2H3,(H,28,29,31).
What are the key properties of 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea?
3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea has a molecular weight of 544.90 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1,1-diethylurea is sourced from PubChem (CID 155514680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).