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

C16H12ClF4N3O3S — CID 15346180

IUPAC3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2s1
InChIInChI=1S/C16H12ClF4N3O3S/c1-3-4-27-14-22-11-7(17)5-8(18)12(13(11)28-14)24-10(25)6-9(16(19,20)21)23(2)15(24)26/h5-6H,3-4H2,1-2H3
InChIKeyKLHXERGVDSCOIC-UHFFFAOYSA-N
MW437.80 g/mol
LogP3.75
Rot. Bonds4

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

3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15346180) has the molecular formula C16H12ClF4N3O3S and a molecular weight of 437.80 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15346180
Molecular FormulaC16H12ClF4N3O3S
Molecular Weight437.80 g/mol
Exact Mass437.02
IUPAC Name3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2s1
InChIInChI=1S/C16H12ClF4N3O3S/c1-3-4-27-14-22-11-7(17)5-8(18)12(13(11)28-14)24-10(25)6-9(16(19,20)21)23(2)15(24)26/h5-6H,3-4H2,1-2H3
InChIKeyKLHXERGVDSCOIC-UHFFFAOYSA-N
XLogP3.75
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15346180) is 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCCOc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2s1.
What is the InChIKey of 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KLHXERGVDSCOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3O3S/c1-3-4-27-14-22-11-7(17)5-8(18)12(13(11)28-14)24-10(25)6-9(16(19,20)21)23(2)15(24)26/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 437.80 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-2-propoxy-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15346180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).