3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C21H16F3N3O3S — CID 15477612

IUPAC3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1cc(C)c(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C21H16F3N3O3S/c1-10-6-13(15(30-3)7-11(10)2)19-14-8-12(4-5-16(14)31-26-19)27-18(28)9-17(21(22,23)24)25-20(27)29/h4-9H,1-3H3,(H,25,29)
InChIKeyBKOYGYNWVBAVPK-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.45
Rot. Bonds3

About 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 15477612) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID15477612
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1cc(C)c(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12
InChIInChI=1S/C21H16F3N3O3S/c1-10-6-13(15(30-3)7-11(10)2)19-14-8-12(4-5-16(14)31-26-19)27-18(28)9-17(21(22,23)24)25-20(27)29/h4-9H,1-3H3,(H,25,29)
InChIKeyBKOYGYNWVBAVPK-UHFFFAOYSA-N
XLogP4.45
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 15477612) is 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is COc1cc(C)c(C)cc1-c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)cc12.
What is the InChIKey of 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is BKOYGYNWVBAVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-10-6-13(15(30-3)7-11(10)2)19-14-8-12(4-5-16(14)31-26-19)27-18(28)9-17(21(22,23)24)25-20(27)29/h4-9H,1-3H3,(H,25,29).
What are the key properties of 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 447.44 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxy-4,5-dimethylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15477612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).