3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C15H10ClF4N3O3S — CID 15346179

IUPAC3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCCOc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c2s1
InChIInChI=1S/C15H10ClF4N3O3S/c1-2-3-26-14-22-10-6(16)4-7(17)11(12(10)27-14)23-9(24)5-8(15(18,19)20)21-13(23)25/h4-5H,2-3H2,1H3,(H,21,25)
InChIKeyUPPXLHRSKZOLRM-UHFFFAOYSA-N
MW423.78 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 15346179) has the molecular formula C15H10ClF4N3O3S and a molecular weight of 423.78 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID15346179
Molecular FormulaC15H10ClF4N3O3S
Molecular Weight423.78 g/mol
Exact Mass423.01
IUPAC Name3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCCCOc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c2s1
InChIInChI=1S/C15H10ClF4N3O3S/c1-2-3-26-14-22-10-6(16)4-7(17)11(12(10)27-14)23-9(24)5-8(15(18,19)20)21-13(23)25/h4-5H,2-3H2,1H3,(H,21,25)
InChIKeyUPPXLHRSKZOLRM-UHFFFAOYSA-N
XLogP3.74
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 15346179) is 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is CCCOc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c2s1.
What is the InChIKey of 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is UPPXLHRSKZOLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N3O3S/c1-2-3-26-14-22-10-6(16)4-7(17)11(12(10)27-14)23-9(24)5-8(15(18,19)20)21-13(23)25/h4-5H,2-3H2,1H3,(H,21,25).
What are the key properties of 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 423.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15346179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).