1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C14H9ClF3N5O3S — CID 69234416

IUPAC1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C14H9ClF3N5O3S/c1-25-9-4-6(10-19-2-3-26-10)8(5-7(9)15)20-12(24)21-13-23-22-11(27-13)14(16,17)18/h2-5H,1H3,(H2,20,21,23,24)
InChIKeyVOCPQQXWKKVPGA-UHFFFAOYSA-N
MW419.77 g/mol
LogP4.52
Rot. Bonds4

About 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 69234416) has the molecular formula C14H9ClF3N5O3S and a molecular weight of 419.77 g/mol. Its IUPAC name is 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID69234416
Molecular FormulaC14H9ClF3N5O3S
Molecular Weight419.77 g/mol
Exact Mass419.01
IUPAC Name1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C14H9ClF3N5O3S/c1-25-9-4-6(10-19-2-3-26-10)8(5-7(9)15)20-12(24)21-13-23-22-11(27-13)14(16,17)18/h2-5H,1H3,(H2,20,21,23,24)
InChIKeyVOCPQQXWKKVPGA-UHFFFAOYSA-N
XLogP4.52
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.77
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 69234416) is 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc(-c2ncco2)c(NC(=O)Nc2nnc(C(F)(F)F)s2)cc1Cl.
What is the InChIKey of 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VOCPQQXWKKVPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N5O3S/c1-25-9-4-6(10-19-2-3-26-10)8(5-7(9)15)20-12(24)21-13-23-22-11(27-13)14(16,17)18/h2-5H,1H3,(H2,20,21,23,24).
What are the key properties of 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 419.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-methoxy-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 69234416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).