2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide

C18H12F3N3O3S — CID 138742717

IUPAC2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1c1cc(C(F)(F)F)nc(Oc2ccccc2)n1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)15-10-16(23-17(22-15)27-13-7-2-1-3-8-13)24-11-12-6-4-5-9-14(12)28(24,25)26/h1-10H,11H2
InChIKeyWEEHONPLPOANSI-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.00
Rot. Bonds3

About 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide

2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 138742717) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID138742717
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CN1c1cc(C(F)(F)F)nc(Oc2ccccc2)n1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)15-10-16(23-17(22-15)27-13-7-2-1-3-8-13)24-11-12-6-4-5-9-14(12)28(24,25)26/h1-10H,11H2
InChIKeyWEEHONPLPOANSI-UHFFFAOYSA-N
XLogP4.00
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide (CID 138742717) is 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide is O=S1(=O)c2ccccc2CN1c1cc(C(F)(F)F)nc(Oc2ccccc2)n1.
What is the InChIKey of 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is WEEHONPLPOANSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c19-18(20,21)15-10-16(23-17(22-15)27-13-7-2-1-3-8-13)24-11-12-6-4-5-9-14(12)28(24,25)26/h1-10H,11H2.
What are the key properties of 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide?
2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 407.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenoxy-6-(trifluoromethyl)pyrimidin-4-yl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 138742717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).