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

C16H11ClF4N4O2S — CID 11112895

IUPAC3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(N3CCCC3)sc12
InChIInChI=1S/C16H11ClF4N4O2S/c17-7-5-8(18)12(13-11(7)23-15(28-13)24-3-1-2-4-24)25-10(26)6-9(16(19,20)21)22-14(25)27/h5-6H,1-4H2,(H,22,27)
InChIKeyDISSXMJOTZRVFM-UHFFFAOYSA-N
MW434.80 g/mol
LogP3.55
Rot. Bonds2

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

3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 11112895) has the molecular formula C16H11ClF4N4O2S and a molecular weight of 434.80 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID11112895
Molecular FormulaC16H11ClF4N4O2S
Molecular Weight434.80 g/mol
Exact Mass434.02
IUPAC Name3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(N3CCCC3)sc12
InChIInChI=1S/C16H11ClF4N4O2S/c17-7-5-8(18)12(13-11(7)23-15(28-13)24-3-1-2-4-24)25-10(26)6-9(16(19,20)21)22-14(25)27/h5-6H,1-4H2,(H,22,27)
InChIKeyDISSXMJOTZRVFM-UHFFFAOYSA-N
XLogP3.55
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 53.55
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-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 11112895) is 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1c(F)cc(Cl)c2nc(N3CCCC3)sc12.
What is the InChIKey of 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DISSXMJOTZRVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N4O2S/c17-7-5-8(18)12(13-11(7)23-15(28-13)24-3-1-2-4-24)25-10(26)6-9(16(19,20)21)22-14(25)27/h5-6H,1-4H2,(H,22,27).
What are the key properties of 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 434.80 g/mol, XLogP of 3.55, 2 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-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11112895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).